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  • 1. H. F. Schaefer and F. E. Harris, "Configuration Interaction Using Open-Shell Spin-Projected Functions", Chem. Phys. Lett. 1, 407 (1967).
  • 2. H. F. Schaefer and F. E. Harris, "Electronic Structure of Atomic Boron", Phys. Rev. 167, 67 (1968).
  • 3. H. F. Schaefer and F. E. Harris, "Calculation of the Electron Affinity of Boron", Phys. Rev. 170, 108 (1968).
  • 4. H. F. Schaefer, R. A. Klemm, and F. E. Harris, "Atomic Hyperfine Structure. I. Polarization Wave Functions for the Ground States of B, C, N, O, and F", Phys. Rev. 176, 49 (1968).
  • 5. H. F. Schaefer and F. E. Harris, "Ab Initio Calculations on 62 Low-Lying States of the O2 Molecule", J. Chem. Phys. 48, 4946 (1968).
  • 6. H. F. Schaefer and U. Kaldor, "Calculation of Spin Densities for Light Atoms", J. Chem. Phys. 49, 469 (1968).
  • 7. U. Kaldor, H. F. Schaefer, and F. E. Harris, "Spin-Extended and Configuration-Interaction Studies of First Row Atoms", Int. J. Quantum Chem. 2, 13 (1968).
  • 8. H. F. Schaefer and F. E. Harris, "Construction and Use of Atomic L−S Eigenfunctions", J. Comput. Phys. 3, 217 (1968).
  • 9. H. F. Schaefer and F. E. Harris, "Metastability of the 1D State of the Nitrogen Negative Ion", Phys. Rev. Lett. 21, 1561 (1968).
  • 10. H. F. Schaefer, R. A. Klemm, and F. E. Harris, "Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B, C, N, O, and F", Phys. Rev. 181, 137 (1969).
  • 11. H. F. Schaefer and R. A. Klemm, "Atomic Hyperfine Structure. III. Excited States of C, N, and O", Phys. Rev. 188, 152 (1969).
  • 12. H. F. Schaefer, R. A. Klemm, and F. E. Harris, "First-Order Wave Functions, Orbital Correlation Energies, and Electron Affinities of First Row Atoms", J. Chem. Phys. 51, 4643 (1969).
  • 13. H. F. Schaefer, "Diatomic Molecule Symmetry Eigenfunctions by Direct Diagonalization", J. Comput. Phys. 6, 142 (1970).
  • 14. H. F. Schaefer, D. R. McLaughlin, F. E. Harris, and B. J. Alder, "Calculation of the Attractive He Pair Potential", Phys. Rev. Lett. 25, 988 (1970).
  • 15. J. W. Viers, F. E. Harris, and H. F. Schaefer, "Pair Correlations and the Electronic Structure of Neon", Phys. Rev. A 1, 24 (1970).
  • 16. H. F. Schaefer and R. A. Klemm, "Atomic Hyperfine Structure. IV. Positive and Negative First Row Ions", Phys. Rev. A 1, 1063 (1970).
  • 17. P. S. Bagus, B. Liu, and H. F. Schaefer, "Study of the Contact-Term Contribution to the Hyperfine Structure Obtained from Spin-Unrestricted Hartree-Fock Wave Functions", Phys. Rev. A 2, 555 (1970).
  • 18. T. G. Heil, S. V. O'Neil, and H. F. Schaefer, "High Precision Valence Bond Potential Curve for the Cl2 Molecule", Chem. Phys. Lett. 5, 253 (1970).
  • 19. S. Rothenberg, R. H. Young, and H. F. Schaefer, "Ground State Self-Consistent-Field Wave Functions and Molecular Properties for the Isoelectronic Series SiH4, PH3, H2S, and HCl", J. Am. Chem. Soc. 92, 3243 (1970).
  • 20. C. F. Bender and H. F. Schaefer, "New Theoretical Evidence for the Nonlinearity of the Triplet Ground State of Methylene", J. Am. Chem. Soc. 92, 4984 (1970).
  • 21. H. F. Schaefer, "New Approach to Electronic Structure Calculations for Diatomic Molecules: Application to F2 and Cl2", J. Chem. Phys. 52, 6241 (1970).
  • 22. W. H. Miller and H. F. Schaefer, "Theoretical Treatment of Penning Ionization-He(1s2s1S,3S)", J. Chem. Phys. 53, 1421 (1970).
  • 23. S. V. O'Neil and H. F. Schaefer, "Valence-Excited States of Carbon Monoxide", J. Chem. Phys. 53, 3994 (1970).
  • 24. S. Rothenberg and H. F. Schaefer, "Theoretical Study of SO2 Molecular Properties", J. Chem. Phys. 53, 3014 (1970).
  • 25. O. R. Platas and H. F. Schaefer, "Symmetry-Adapted Pair Correlations for Open-Shell Systems: Correlation Energy and Hyperfine Structure of the Nitrogen Atom", Phys. Rev. A 4, 33 (1971).
  • 26. S. V. O'Neil, P. K. Pearson, and H. F. Schaefer, "Repulsive 3Σ- and Low-Lying (1.9 eV) 3Σ+ States of BeO", Chem. Phys. Lett. 10, 404 (1971).
  • 27. S. Rothenberg and H. F. Schaefer, "Self-Consistent-Field Potential Energy Surface in Three Dimensions for the Cl + H2 → ClH + H Chemical Reaction", Chem. Phys. Lett. 10, 565 (1971).
  • 28. D. R. McLaughlin and H. F. Schaefer, "Interatomic Correlation Energy and the van der Waals Attraction Between Two Helium Atoms", Chem. Phys. Lett. 12, 244 (1971).
  • 29. C. F. Bender and H. F. Schaefer, "Ground (2A1) and First Excited (2B1(Π)) States of CH2+ and BH2", J. Mol. Spectrosc. 37, 423 (1971).
  • 30. S. Rothenberg and H. F. Schaefer, "Self-Consistent-Field Wave Functions, Energies, Multipole Moments, Diamagnetic Susceptibility and Shielding Tensors, and Electric Field Gradient Tensors for Nitrogen Dioxide and Ozone", Mol. Phys. 21, 317 (1971).
  • 31. T. G. Heil and H. F. Schaefer, "Four New Bound, Low-Lying States of Cyanogen: 4Σ+, 4Σ-, 4Π, 4Δ", Astrophys. J. 163, 425 (1971).
  • 32. D. H. Liskow, H. F. Schaefer, and C. F. Bender, "Geometry and Electronic Structure of the Hydroperoxyl Radical", J. Am. Chem. Soc. 93, 6734 (1971).
  • 33. H. F. Schaefer and S. Rothenberg, "Magnetic Hyperfine Structure of NO2", J. Chem. Phys. 54, 1423 (1971).
  • 34. H. F. Schaefer, "Ab Initio Potential Curve for the X 3Σg- State of O2", J. Chem. Phys. 54, 2207 (1971).
  • 35. H. F. Schaefer and T. G. Heil, "Electronic Structures and Potential Energy Curves for the Low-Lying States of the CN Radical", J. Chem. Phys. 54, 2573 (1971).
  • 36. S. Rothenberg and H. F. Schaefer, "Methane as a Numerical Experiment for Polarization Basis Function Selection", J. Chem. Phys. 54, 2764 (1971).
  • 37. S. V. O'Neil, H. F. Schaefer, and C. F. Bender, "C2v Potential Energy Surfaces for Seven Low-Lying States of CH2", J. Chem. Phys. 55, 162 (1971).
  • 38. H. F. Schaefer, "Electron Correlation in the Lowest 1Σ+ State of Beryllium Oxide", J. Chem. Phys. 55, 176 (1971).
  • 39. S. V. O'Neil and H. F. Schaefer, "Configuration Interaction Study of the X 3Σ-, a 1Δ, and b 1Σ+ States of NH", J. Chem. Phys. 55, 394 (1971).
  • 40. C. A. Slocomb, W. H. Miller, and H. F. Schaefer, "Collisional Quenching of Metastable Hydrogen Atoms", J. Chem. Phys. 55, 926 (1971).
  • 41. P. S. Bagus and H. F. Schaefer, "Direct Near-Hartree-Fock Calculations on the 1s Hole State of NO+", J. Chem. Phys. 55, 1474 (1971).
  • 42. H. F. Schaefer and C. F. Bender, "Multiconfiguration Wave Functions for the Water Molecule", J. Chem. Phys. 55, 1720 (1971).
  • 43. B. Liu and H. F. Schaefer, "Krypton Monofluoride and Its Positive Ion", J. Chem. Phys. 55, 2369 (1971).
  • 44. H. F. Schaefer and W. H. Miller, "Curve Crossing of the B 3Σ-u and 3Πu States of O2 and Its Relation to Predissociation in the Schumann-Runge Bands", J. Chem. Phys. 55, 4107 (1971).
  • 45. C. F. Bender and H. F. Schaefer, "Electronic Splitting Between the 2B1 and 2A1 States of the NH2 Radical", J. Chem. Phys. 55, 4798 (1971).
  • 46. P. K. Pearson, C. F. Bender, and H. F. Schaefer, "Theoretical Description of Molecular Rydberg States: B 1Σ+ Lowest 3Σ+ States of BH", J. Chem. Phys. 55, 5235 (1971).
  • 47. D. R. McLaughlin, C. F. Bender, and H. F. Schaefer, "Geometry and Force Constant Determination from Correlated Wave Functions for Polyatomic Molecules: Ground States of H2O and CH2", Theor. Chim. Acta 25, 352 (1972).
  • 48. C. F. Bender, T. H. Dunning, Jr., H. F. Schaefer, W. A. Goddard, and W. J. Hunt, "Multiconfiguration Wavefunctions for the lowest (ππ*) Excited States of Ethylene", Chem. Phys. Lett. 15, 171 (1972).
  • 49. D. R. Yarkony and H. F. Schaefer, "Walsh Diagram for Zinc Difluoride", Chem. Phys. Lett. 15, 514 (1972).
  • 50. C. F. Bender, H. F. Schaefer, and P. A. Kollman, "The Long Range Intermolecular Potential of H2 - H2", Mol. Phys. 24, 235 (1972).
  • 51. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Theoretical Reaction Coordinate for the Methyl Isocyanide Isomerization", J. Am. Chem. Soc. 94, 5178 (1972).
  • 52. P. S. Bagus, B. Liu, and H. F. Schaefer, "Electronic Structure and Properties of Krypton Difluoride", J. Am. Chem. Soc. 94, 6635 (1972).
  • 53. D. H. Liskow and H. F. Schaefer, "Sign of the Dipole Moment and Other Properties of Methylsilane", J. Am. Chem. Soc. 94, 6641 (1972).
  • 54. C. F. Bender, H. F. Schaefer, D. R. Franceschetti, and L. C. Allen, "Singlet-Triplet Energy Separation, Walsh-Mulliken Diagrams, and Single d-Polarization Effects in Methylene", J. Am. Chem. Soc. 94, 6888 (1972).
  • 55. P. S. Bagus and H. F. Schaefer, "Localized and Delocalized 1s Hole States of the O2+ Molecular Ion", J. Chem. Phys. 56, 224 (1972).
  • 56. T. G. Heil and H. F. Schaefer, "Potential Curves for the Valence-Excited States of Silicon Monoxide. A Theoretical Study", J. Chem. Phys. 56, 958 (1972).
  • 57. H. F. Schaefer, D. Wallach, and C. F. Bender, "Interaction Potential Between Ground State Helium Atom and the B 1Σu+ State of the Hydrogen Molecule", J. Chem. Phys. 56, 1219 (1972).
  • 58. W. H. Miller, C. A. Slocomb, and H. F. Schaefer, "Molecular Autoionization Lifetimes and Cross Sections for Penning Ionization: Numerical Results for He*(1s 2s 3S) + H(1s 2S)", J. Chem. Phys. 56, 1347 (1972).
  • 59. P. K. Pearson, S. V. O'Neil, and H. F. Schaefer, "Role of Electron Correlation in A Priori Predictions of the Electronic Ground State of BeO", J. Chem. Phys. 56, 3938 (1972).
  • 60. P. K. Pearson, S. V. O'Neil, and H. F. Schaefer, "Potential Energy Surface Including Electron Correlation for the Chemical Reaction F + H2 → FH + H. I. Preliminary Surface", J. Chem. Phys. 56, 4626 (1972).
  • 61. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Bending Frequency of the C3 Molecule", J. Chem. Phys. 56, 5075 (1972).
  • 62. C. F. Bender and H. F. Schaefer, "Linear Symmetric H4", J. Chem. Phys. 57, 217 (1972).
  • 63. V. Bondybey, P. K. Pearson, and H. F. Schaefer, "Theoretical Potential Energy Curves for OH, HF+, HF, HF-, NeH+, and NeH", J. Chem. Phys. 57, 1123 (1972).
  • 64. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Some Features of the CH3NC → CH3CN Potential Surface", J. Chem. Phys. 47, 4509 (1972).
  • 65. C. F. Bender, S. V. O'Neil, P. K. Pearson, and H. F. Schaefer, "Potential Energy Surface Including Electron Correlation for F + H2 → FH + H: Refined Linear Surface", Science 176, 1412 (1972).
  • 66. H. F. Schaefer, "The Electronic Structure of Atoms and Molecules: A Survey of Rigorous Quantum Mechanical Results (Addison-Wesley, Reading, MA, 1972). 437 pages",
  • 67. S. Rothenberg and H. F. Schaefer, "Molecular Properties of the Triatomic Difluorides BeF2, BF2, CF2, NF2, and OF2", J. Am. Chem. Soc. 95, 2095 (1973).
  • 68. D. H. Liskow, H. F. Schaefer, P. S. Bagus, and B. Liu, "Probable Nonexistence of Xenon Monofluoride as a Chemically Bound Species in the Gas Phase", J. Am. Chem. Soc. 95, 4056 (1973).
  • 69. R. W. Hand, W. J. Hunt, and H. F. Schaefer, "Electronic Structure of Iron Trifluoride", J. Am. Chem. Soc. 95, 4517 (1973).
  • 70. S. V. O'Neil, P. K. Pearson, H. F. Schaefer, and C. F. Bender, "On the H + F2 → HF + F Reaction. An Ab Initio Potential Energy Surface", J. Chem. Phys. 58, 1126 (1973).
  • 71. P. S. Bagus and H. F. Schaefer, "7Σ+ and 7Π States of Manganese Hydride", J. Chem. Phys. 58, 1844 (1973).
  • 72. S. D. Augustin, W. H. Miller, P. K. Pearson, and H. F. Schaefer, "Potential Curves and Inelastic Cross Sections for Low Energy Collisions of O+ and He", J. Chem. Phys. 58, 2845 (1973).
  • 73. G. M. Schwenzer, D. H. Liskow, H. F. Schaefer, P. S. Bagus, B. Liu, A. D. McLean, and M. Yoshimine, "Use of Nonrelativistic Wavefunctions for the Prediction of Properties of Molecules Containing Atoms of High Z. PbO as a Test Case", J. Chem. Phys. 58, 3181 (1973).
  • 74. P. K. Pearson, W. J. Hunt, C. F. Bender, and H. F. Schaefer, "Simplest Halogen Atom Plus Alkali Dimer Potential Surface; F+ Li2 → LiF + Li", J. Chem. Phys. 58, 5358 (1973).
  • 75. H. F. Schaefer, "Electron Correlation in Molecules", in Energy, Structure, and Reactivity, editors D. W. Smith and W. B. McRae (John Wiley, New York, 1973). Pages 148-163",
  • 76. D. R. Yarkony, W. J. Hunt, and H. F. Schaefer, "Relation Between Electronic Structure and the Chemiluminescence Arising from Collisions Between Alkaline Earth Atoms and Halogen Molecules", Mol. Phys. 26, 941 (1973).
  • 77. S. V. O'Neil, H. F. Schaefer, and C. F. Bender, "Barrier Height for the Exchange Reaction F + HF → FH + F", P. Natl. Acad. Sci. USA 71, 104 (1974).
  • 78. P. K. Pearson, G. L. Blackman, H. F. Schaefer, B. Roos, and U. Wahlgren, "HNC Molecule in Interstellar Space? Some Pertinent Theoretical Calculations", Astrophys. J. Lett. 184, 0 (1973).
  • 79. C. W. Bauschlicher, S. V. O'Neil, R. K. Preston, H. F. Schaefer, and C. F. Bender, "Avoided Intersection of Potential Energy Surfaces: The (H+ + H2, H + H+2) System", J. Chem. Phys. 59, 1286 (1973).
  • 80. B. J. Garrison, W. H. Miller, and H. F. Schaefer, "Penning and Associative Ionization of Triplet Metastable Helium Atoms", J. Chem. Phys. 59, 3193 (1973).
  • 81. S. V. O'Neil, H. F. Schaefer, and C. F. Bender, "Geometry of the LiO2 Radical", J. Chem. Phys. 59, 3608 (1973).
  • 82. H. F. Schaefer, "Status of Ab Initio Molecular Structure Predictions",
  • 83. D. R. Yarkony, H. F. Schaefer, and S. Rothenberg, "Geometries of the Methoxy Radical (X2 E and A 2A1 States) and the Methoxide Ion", J. Am. Chem. Soc. 96, 656 (1974).
  • 84. D. R. Yarkony, S. V. O'Neil, H. F. Schaefer, C. P. Baskin, and C. F. Bender, "Interaction Potential Between Two Rigid HF Molecules", J. Chem. Phys. 60, 855 (1974).
  • 85. P. K. Pearson and H. F. Schaefer, "Some Properties of H2CN+: A Potentially Important Interstellar Species", Astrophys. J. 192, 33 (1974).
  • 86. U. Wahlgren, B. Liu, P. K. Pearson, and H. F. Schaefer, "Theoretical Support for the Assignment of X-ogen to the HCO+ Molecular Ion", Nature 246, 4 (1973).
  • 87. C. W. Bauschlicher and H. F. Schaefer, "Distortion of Atomic Orbitals within Molecules", Chem. Phys. Lett. 24, 412 (1974).
  • 88. D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Potential Energy Surfaces Related to the Ion-Molecule Reaction C+ + H2", J. Chem. Phys. 61, 2507 (1974).
  • 89. G. M. Schwenzer, S. V. O'Neil, H. F. Schaefer, C. P. Baskin, and C. F. Bender, "Geometries of the Excited Electronic States of HCN", J. Chem. Phys. 60, 2787 (1974).
  • 90. C. P. Baskin, C. F. Bender, C. W. Bauschlicher, and H. F. Schaefer, "Reaction Pathways for the Triplet Methylene Abstracion CH2(3B1) + H2 -> CH3 + H. (Also in Quantum Chemistry: The State of the Art (Science Research Council, London, 1975). Pages 57-63)", J. Am. Chem. Soc. 96, 2709 (1974).
  • 91. C. F. Bender, C. W. Bauschlicher, and H. F. Schaefer, "Saddle Point Geometry and Barrier Height for H + F2 → HF + F", J. Chem. Phys. 60, 3707 (1974).
  • 92. D. R. Yarkony and H. F. Schaefer, "Triplet Electronic Ground State of Trimethylenemethane", J. Am. Chem. Soc. 96, 3754 (1974).
  • 93. D. H. Liskow, J. M. McKelvey, C. F. Bender, and H. F. Schaefer, "A Priori Prediction of the Cohesive Energy of One-Dimensional Metallic Hydrogen", Phys. Rev. Lett. 32, 933 (1974).
  • 94. H. F. Schaefer and W. H. Miller, "Large Scale Scientific Computation via Minicomputer", Comput. Chem. 1, 85 (1976).
  • 95. D. R. Yarkony, H. F. Schaefer, and S. Rothenberg, "X 3A2, 1E, and b 1A1 Electronic States of Methylnitrene", J. Am. Chem. Soc. 96, 5974 (1974).
  • 96. B. J. Garrison and H. F. Schaefer, "Molecular Properties of Excited Electronic States: The ã 3A″ and à 1A″ States of Formaldehyde", J. Chem. Phys. 61, 3039 (1974).
  • 97. D. R. Yarkony and H. F. Schaefer, "Correlation Diagram for He + He → Be", J. Chem. Phys. 61, 4921 (1974).
  • 98. P. K. Pearson, H. F. Schaefer, J. H. Richardson, L. M. Stephenson, and J. I. Brauman, "Three Isomers of the NO2- Ion", J. Am. Chem. Soc. 96, 6778 (1974).
  • 99. S. R. Ungemach and H. F. Schaefer, "The Weak Attraction Between Water and Methane", J. Am. Chem. Soc. 96, 7898 (1974).
  • 100. H. F. Schaefer, "Potential Beneath the Surface", Chem. Brit. 11, 227 (1975).
  • 101. C. E. Dykstra, P. K. Pearson, and H. F. Schaefer, "Electronic Structure of Nitrenes: LiN, The Simplest Ionic Species", J. Am. Chem. Soc. 97, 2321 (1975).
  • 102. G. M. Schwenzer, H. F. Schaefer, and C. F. Bender, "Excited Electronic States of HNC, Hydrogen Isocyanide", J. Chem. Phys. 63, 569 (1975).
  • 103. G. M. Schwenzer and H. F. Schaefer, "The Hypervalent Molecules Sulfurane (SH4) and Persulfurane (SH6)", J. Am. Chem. Soc. 97, 1393 (1975).
  • 104. P. K. Pearson and H. F. Schaefer, "Potential Energy Surface for the Model Unimolecular Reaction HNC → HCN", J. Chem. Phys. 62, 350 (1975).
  • 105. P. Siegbahn and H. F. Schaefer, "Potential Energy Surfaces for H + Li2 → LiH + Li. Ground State Surface from Large Scale Configuration Interaction", J. Chem. Phys. 62, 3488 (1975).
  • 106. C. F. Bender, B. J. Garrison, and H. F. Schaefer, "A Critical Test of Semi-Empirical FH2 Potential Energy Surfaces: The Barrier Height for H + FH → HF + H", J. Chem. Phys. 62, 1188 (1975).
  • 107. C. W. Bausclicher, D. H. Liskow, C. F. Bender, and H. F. Schaefer, "Model Studies of Chemisorption. Interaction Between Atomic Hydrogen and Beryllium Clusters", J. Chem. Phys. 62, 4815 (1975).
  • 108. C. E. Dykstra and H. F. Schaefer, "Electronic Structure of Dicarbonyls: The Ground State of Glyoxal", J. Am. Chem. Soc. 97, 7210 (1975).
  • 109. R. R. Lucchese and H. F. Schaefer, "Charge-Transfer Complexes. NH3-F2, NH3-Cl2, HN3-ClF, N(CH3)3-F2, N(CH3)3-ClF", J. Am. Chem. Soc. 97, 7205 (1975).
  • 110. P. S. Bagus, B. Liu, D. H. Liskow, and H. F. Schaefer, "Electron Correlation and the Reality of XeF2", J. Am. Chem. Soc. 97, 7216 (1975).
  • 111. G. M. Schwenzer, C. F. Bender, and H. F. Schaefer, "Confirmation of the Discrepancy Between Theory and Experiment for the B̃1 A″ State of HCN", Chem. Phys. Lett. 36, 179 (1975).
  • 112. B. J. Garrison, W. A. Lester, and H. F. Schaefer, "Hartree-Fock Interaction Potential Between a Rigid Asymmetric Top and a Spherical Atom: (H2CO, He)", J. Chem. Phys. 63, 1449 (1975).
  • 113. L. Radom and H. F. Schaefer, "Theoretical Predictions of the Molecular Structure of Sulphur Tetrafluoride", Aus. J. Chem. 28, 2069 (1975).
  • 114. D. R. Yarkony and H. F. Schaefer, "The Acetyl Cation and its Geometrical Isomers", J. Chem. Phys. 63, 4317 (1975).
  • 115. D. R. Yarkony and H. F. Schaefer, "Multiplet Splittings in the Photoelectron Spectra of Organic Radicals: Trimethylenemethane", Chem. Phys. Lett. 35, 291 (1975).
  • 116. J. W. Birks, H. S. Johnston, and H. F. Schaefer, "NeH2 Potential Energy Surface Including Electron Correlation", J. Chem. Phys. 63, 1741 (1975).
  • 117. D. S. Marynick and H. F. Schaefer, "Theoretical Studies of Metal-Phosphosphate Interactions. The Interaction of Li+, Na+, K+, Be2+, Mg2+, and Ca2+ with H2PO4- and (CH3O)2", P. Natl. Acad. Sci. USA 72, 3794 (1975).
  • 118. B. J. Garrison, W. A. Lester, P. Siegbahn, and H. F. Schaefer, "Effect of Electron Correlation on the H2CO-He Interaction Potential", J. Chem. Phys. 63, 4167 (1975).
  • 120. C. E. Dykstra and H. F. Schaefer, "Electronic Structure of Dicarbonyls: Glyoxal Excited States", J. Am. Chem. Soc. 98, 401 (1976).
  • 121. C. W. Bauschlicher, H. F. Schaefer, and C. F. Bender, "The Least-Motion Insertion Reaction CH2(1A1) + H2 -> CH4: Theoretical Study of a Process Forbidden by Orbital Symmetry", J. Am. Chem. Soc. 98, 1653 (1976).
  • 122. C. P. Baskin, C. F. Bender, R. R. Lucchese, C. W. Bauschlicher, and H. F. Schaefer, "Molecular Structure and Properties of CH3BeF and CH3MgF", J. Mol. Struct. 32, 125 (1976).
  • 123. S. R. Ungemach and H. F. Schaefer, "Molecular Structure of the ClF2 and ClF4 Radicals. A Theoretical Study", J. Am. Chem. Soc. 98, 1658 (1976).
  • 124. D. R. Yarkony, H. F. Schaefer, and C. F. Bender, "Self-Consistent-Field Wavefunctions Using a Symmetry-Restricted Annihilation of Single-Excitations Procedure", J. Chem. Phys. 64, 981 (1976).
  • 125. C. E. Dykstra and H. F. Schaefer, "Excited Electronic States of Ketene", J. Am. Chem. Soc. 98, 2689 (1976).
  • 126. C. W. Bauschlicher, C. F. Bender, H. F. Schaefer, and P. S. Bagus, "Chemisorption and the Properties of Metal Clusters", Chem. Phys. 15, 227 (1976).
  • 127. C. W. Bauschlicher, C. F. Bender, and H. F. Schaefer, "Transition States for the Abstraction Reactions of Triplet Methylene with Hydrogen and Methane", J. Am. Chem. Soc. 98, 3072 (1976).
  • 128. R. B. Brewington, C. F. Bender, and H. F. Schaefer, "Tetrahedral Be4", J. Chem. Phys. 64, 905 (1976).
  • 129. J. H. Meadows and H. F. Schaefer, " One- and Two-Configuration Hartree-Fock Limit Predictions for the Singlet-Triplet Separation in Methylene and Silylene", J. Am. Chem. Soc. 98, 4383 (1976).
  • 130. S. R. Ungemach and H. F. Schaefer, "Basis Set Dependence of Ab Initio Predictions for AB4 Molecules", Chem. Phys. Lett. 38, 407 (1976).
  • 131. H. F. Schaefer, "Molecular Electronic Structure Theory: 1972-1975", Ann. Rev. Phys. Chem. 27, 261 (1976).
  • 132. W. C. Swope and H. F. Schaefer, "Model Organometallic Systems. The Interaction of 2S Be+, 1S Be, and 3P Be with Acetylene and Ethylene", J. Am. Chem. Soc. 98, 7962 (1976).
  • 133. C. W. Bauschlicher, H. F. Schaefer, and P. S. Bagus, "Structure and Energetics of Simple Carbenes. CH2, CHF, CHCl, CHBr, CF2, CCl2", J. Am. Chem. Soc. 99, 7106 (1977).
  • 134. C. F. Bender, J. H. Meadows, and H. F. Schaefer, "Potential Energy Surfaces for Ion-Molecule Reactions. Intersection of the 3A2 and 3B1 Surfaces of NH2+", Faraday Discuss. 62, 59 (1977).
  • 135. R. R. Lucchese, K. Haber, and H. F. Schaefer, "Charge-Transfer Complexes. NH3-O3, NH3 - SO2, and N(CH3)3-SO2", J. Am. Chem. Soc. 98, 7617 (1976).
  • 136. C. E. Dykstra and H. F. Schaefer, "Instructional Approach to Molecular Electronic Structure Theory", J. Chem. Ed. 54, 310 (1977).
  • 137. S. Alexandratos, A. Steitwieser, and H. F. Schaefer, "The Simplest Metallocene: Cyclopentadienyllithium", J. Am. Chem. Soc. 98, 7959 (1976).
  • 138. C. E. Dykstra, H. F. Schaefer, and W. Meyer, "A Theory of Self-Consistent Electron Pairs. Computational Methods and Preliminary Applications", J. Chem. Phys. 65, 2740 (1976).
  • 139. H. F. Schaefer, C. F. Bender, and J. H. Richardson, "A Peroxy Isomer of Nitrogen Dioxide", J. Phys. Chem. 80, 2035 (1976).
  • 140. R. R. Lucchese and H. F. Schaefer, "Dicyanocarbene: Triplet and Singlet Structures and Energetics", J. Am. Chem. Soc. 99, 13 (1977).
  • 141. C. E. Dykstra, H. F. Schaefer, and W. Meyer, "Electron Correlation in Small Metal Clusters. Application of a Theory of Self-Consistent Electron Pairs to the Be4 System", J. Chem. Phys. 65, 5141 (1976).
  • 142. C. W. Bauschlicher, K. Haber, H. F. Schaefer, and C. F. Bender, "Concerted Non-Least-Motion Pathway for the Singlet Methylene Insertion Reaction CH2(1A1) + H2 -> CH4", J. Am. Chem. Soc. 99, 3610 (1977).
  • 143. B. R. Brooks and H. F. Schaefer, "A Model Transition-Metal Carbene System. MnCH2", Mol. Phys. 34, 193 (1977).
  • 144. W. C. Swope and H. F. Schaefer, "Model Studies of π-Bonded Organometallic Systems. Mn-C2H2 and Mn-C2H4", Mol. Phys. 34, 1037 (1977).
  • 145. S. R. Ugemach, H. F. Schaefer, and B. Liu, "Concerning Ab Initio Potential Energy Surfaces for F+ H2", Faraday Discuss. 62, 330 (1977).
  • 146. R. R. Lucchese, B. R. Brooks, J. H. Meadows, W. C. Swope, and H. F. Schaefer, "BERKELEY: An 'Open Ended' Configuration Interaction (CI) Program Designed for Minicomputers", J. Comput. Phys. 26, 243 (1978).
  • 148. M. Trenary, H. F. Schaefer, and P. Kollman, "A Novel Class of Molecular Complexes. Li-NH3, Li-H2O, Li-HF, Li-H2S, Na-H2O, and Na-HF", J. Am. Chem. Soc. 99, 3885 (1977).
  • 149. S. R. Ungemach, H. F. Schaefer, and B. Liu, "Theoretical Dipole Moment Function of the X 1Σ+ State of HI", J. Mol. Spectrosc. 66, 99 (1977).
  • 150. R. R. Lucchese and H. F. Schaefer, "Energy Separation Between the Open (C2v) and Closed (D3h) Forms of Ozone", J. Chem. Phys. 67, 848 (1977).
  • 151. N. R. Carlsen and H. F. Schaefer, "Open (C2v) and Closed (D3h) Forms of the S3 Molecule, Thiozone", Chem. Phys. Lett. 48, 390 (1977).
  • 152. H. F. Schaefer, "The Fuzzy Interface Between Surface Chemistry, Heterogeneous Catalysis, and Organometallic Chemistry", Acc. Chem. Res. 10, 287 (1977).
  • 154. C. E. Dykstra, R. R. Lucchese, and H. F. Schaefer, "Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal", J. Chem. Phys. 67, 2422 (1977).
  • 155. C. E. Dykstra, M. Hereld, R. R. Lucchese, H. F. Schaefer, and W. Meyer, "Molecular Structure of the Methyl Anion CH3-. An Investigation of the Effects of Electron Correlation Using the Theory of Self-Consistent Electron Pairs (SCEP)", J. Chem. Phys. 67, 4071 (1977).
  • 156. R. R. Lucchese, H. F. Schaefer, and C. E. Dykstra, "Excitation Energies of the n -> π* 3A" and π -> p* 3A' States of Acrolein and 3A' States of Acrolein", Chem. Phys. Lett. 51, 600 (1977).
  • 157. L. Radom and H. F. Schaefer, "On the Limits of Stability of Multiply Charged Monocyclic Aromatic Cations: C3H3+, C4H42+, C5H53+, C6H64+, C7H<", J. Am. Chem. Soc. 99, 7522 (1977).
  • 158. R. R. Lucchese and H. F. Schaefer, "Extensive Configuration Interaction (CI) Studies of the Methylene Single-Triplet Separtation", J. Am. Chem. Soc. 99, 6765 (1977).
  • 159. B. R. Brooks and H. F. Schaefer, "Reactions of Carbynes. Potential Energy Surfaces for the Doublet and Quartet Methylidyne (CH) Reactions with Molecular Hydrogen", J. Chem. Phys. 67, 5146 (1977).
  • 160. H. F. Schaefer, "Methods of Electronic Structure Theory, Modern Theoretical Chemistry Vol. 3 (Plenum Press, New York, 1977). 461 pages",
  • 161. H. F. Schaefer, "Applications of Electronic Structure Theory, Modern Theoretical Chemistry Vol. 4 (Plenum Press, New York, 1977). 461 pages",
  • 162. S. Bell and H. F. Schaefer, "Ab Initio SCF and CI Studies of Three States of NH2", J. Chem. Phys. 67, 5173 (1977).
  • 163. C. F. Bender and H. F. Schaefer, "Ionic Excited States of Ne2F", Chem. Phys. Lett. 53, 27 (1978).
  • 164. R. R. Lucchese and H. F. Schaefer, "Formulation of the Direct Configuration Interaction Method for Triplet Spin States. Applications to Glyoxal", J. Chem. Phys. 68, 769 (1978).
  • 165. B. H. Mahan, H. F. Schaefer, and S. R. Ungemach, "Some Features of the Potential Energy Surface for the F+ + H2 Ion-Molecule Reaction", J. Chem. Phys. 68, 781 (1978).
  • 166. H. F. Schaefer, "Atom-Molecule Potentials", Chapter 2a in Atom-Molecule Collision Theory: A Guide for the Experimentalist, editor R. B. Bernstein (Plenum, New York, 1979). Pages 45-77",
  • 167. R. R. Lucchese and H. F. Schaefer, "Metal Carbene Complexes and the Possible Role of Hydroxycarbene in Formaldehyde Laser Photochemistry", J. Am. Chem. Soc. 100, 298 (1978).
  • 168. C. E. Dykstra and H. F. Schaefer, "The Vinylidene-Acetylene Rearrangement. An SCEP Study of a Model Unimolecular Reaction", J. Am. Chem. Soc. 100, 1378 (1978).
  • 169. C. E. Dykstra, A. S. Gaylord, W. D. Gwinn, W. C. Swope, and H. F. Schaefer, "The Uncoupled Symmetric Stretching Frequency of H3+", J. Chem. Phys. 68, 3951 (1978).
  • 170. D. P. Craig, L. Radom, and H. F. Schaefer, "Multiply Charged Aromatic Cations: The Heptalenium Dication", Aus. J. Chem. 31, 261 (1978).
  • 171. M. Trenary, H. F. Schaefer, and P. A. Kollman, "Electronic Structure of Li-H2O and Related Neutral Molecular Complexes, Including Al-H2O", J. Chem. Phys. 68, 4047 (1978).
  • 172. D. M. Hood, R. M. Pitzer, and H. F. Schaefer, "Equilibrium Geometry of Trimethylenemethane and the Absence of an Adjacent Secondary Minimum on the Triplet Potential Energy Surface", J. Am. Chem. Soc. 100, 2227 (1978).
  • 173. D. M. Hood and H. F. Schaefer, "Singlet-Triplet Energy Separation for Silaethylene", J. Chem. Phys. 68, 2985 (1978).
  • 174. E. D. Jemmis, S. Alexandratos, P. R. Schleyer, A. Streitwieser, and H. F. Schaefer, "Ab Initio SCF-MO Study of Cyclopentadienylberyllium Hydride and Beryllocene", J. Am. Chem. Soc. 100, 5695 (1978).
  • 175. C. W. Bauschlicher, P. S. Bagus, and H. F. Schaefer, "A Model Study in Chemisorption: Molecular Orbital Cluster Theory for Atomic Hydrogen on Be(0001)", IBM J. of Res. and Dev. 22, 213 (1978).
  • 176. B. R. Brooks and H. F. Schaefer, "N(1Ag), T(3B1u) States of Vertical Ethylene", J. Chem. Phys. 68, 4839 (1978).
  • 177. R. R. Lucchese, H. F. Schaefer, W. R. Rodwell, and L. Radom, "Fluorine Peroxide (FOOF): A Problem Molecule for Theoretical Structural Predictions", J. Chem. Phys. 68, 2507 (1978).
  • 178. R. R. Lucchese, M. P. Conrad, and H. F. Schaefer, "Correlated Wave Functions for the Water Molecule", J. Chem. Phys. 68, 5292 (1978).
  • 179. R. W. Wetmore and H. F. Schaefer, "Triplet Electronic States of Acetylene: cis and trans Structures and Energetics", J. Chem. Phys. 69, 1648 (1978).
  • 181. M. P. Conrad and H. F. Schaefer, "Role of Different Isomers of the H2CN+ Ion in the Formation of Interstellar HCN and HNC", Nature 274, 456 (1978).
  • 182. M. P. Conrad and H. F. Schaefer, "Absence of an Energetically Viable Pathway for Triplet 1,2 Hydrogen Shifts. A Theoretical Study of the Vinylidene-Acetylene Isomerization", J. Am. Chem. Soc. 100, 7820 (1978).
  • 183. W. D. Laidig and H. F. Schaefer, "Structures of Energetics of Planar and Tetrahedral Dilithiomethane: A Near Degeneracy of Singlet and Triplet Electronic States", J. Am. Chem. Soc. 100, 5972 (1978).
  • 184. B. R. Brooks and H. F. Schaefer, "The BERKELEY System. III. General Configuration-Interaction Methods for Open-Shell Molecular Electronic States", Int. J. Quantum Chem. 14, 603 (1978).
  • 185. B. R. Brooks and H. F. Schaefer, "Sudden Polarization: The Pyramidalization of Twisted Ethylene", J. Am. Chem. Soc. 101, 307 (1979).
  • 186. D. M. Hood, H. F. Schaefer, and R. M. Pitzer, "Planar 3A'2 - Orthogonal 1B1 Energy Separation for Trimethylenemethane", J. Am. Chem. Soc. 100, 8009 (1978).
  • 187. W. C. Swope, Y. P. Lee, and H. F. Schaefer, "Diatomic Sulfur: Low-Lying Bound Molecular Electronic States of S2", J. Chem. Phys. 70, 947 (1979).
  • 188. M. E. Zandler, J. D. Goddard, and H. F. Schaefer, "Effects of Electron Correlation on the Geometrical Structure of HCCN", J. Am. Chem. Soc. 101, 1072 (1979).
  • 189. M. Trenary, M. E. Casida, B. R. Brooks, and H. F. Schaefer, "Three Isomers of the Al-C2H2 System", J. Am. Chem. Soc. 101, 1638 (1979).
  • 190. B. R. Brooks and H. F. Schaefer, "The Graphical Unitary Group Approach to the Electron Correlation Problem. Methods and Preliminary Applications", J. Chem. Phys. 70, 5092 (1979).
  • 191. M. P. Conrad, R. M. Pitzer, and H. F. Schaefer, "Geometrical Structure and Energetics of Closs's Diradical: 1,3-Cyclopentadiyl", J. Am. Chem. Soc. 101, 2245 (1979).
  • 192. J. D. Goddard and H. F. Schaefer, "The Photodissociation of Formaldehyde: Potential Energy Surface Features", J. Chem. Phys. 70, 5117 (1979).
  • 193. D. M. Hood, R. M. Pitzer, and H. F. Schaefer, "Electronic Structure of Homoleptic Transition Metal Hydrides: TiH4, VH4, CrH4, FeH4, CoH4, NiH4", J. Chem. Phys. 71, 705 (1979).
  • 194. N. C. Handy, J. D. Goddard, and H. F. Schaefer, "Generalization of the Direct Configuration Interaction Method to the Hartree-Fock Interacting Space for Doublets, Quartets, and Open Shell Singlets. Applications to NO2 and NO2-", J. Chem. Phys. 71, 426 (1979).
  • 195. C. F. Bender, T. N. Rescigno, H. F. Schaefer, and A. E. Orel, "Potential Energy Curves for Diatomic Zinc and Cadmium", J. Chem. Phys. 71, 1122 (1979).
  • 196. J. D. Goddard, N. C. Handy, and H. F. Schaefer, "Gradient Techniques for Open-Shell Restricted Hartree Fock and Multi-Configuration Self-Consistent Field Methods", J. Chem. Phys. 71, 1525 (1979).
  • 197. H. F. Schaefer, "The 1,2 Hydrogen Shift: A Common Vehicle for the Disappearance of Evanescent Molecular Species", Acc. Chem. Res. 12, 288 (1979).
  • 198. W. C. Swope, Y. P. Lee, and H. F. Schaefer, "Sulfur Oxide: Low-Lying Bound Molecular Electronic States of SO", J. Chem. Phys. 71, 3761 (1979).
  • 199. M. E. Casida, M. L. Chen, R. D. MacGregor, and H. F. Schaefer, "Walsh's Rules and Small Bond Angle States of Triatomic Dihydride Molecules", Israel J. Chem. 19, 127 (1980).
  • 200. R. M. Pitzer and H. F. Schaefer, "Conformational Preferences and Electronic Structures of Ni(C2H4)2 and Ni(C2H4)3", J. Am. Chem. Soc. 101, 7176 (1979).
  • 201. W. D. Laidig and H. F. Schaefer, "1,1 Dilithioethylene: A Ground State Triplet Olefin with Nearly Free Rotation about the Double Bond", J. Am. Chem. Soc. 101, 7184 (1979).
  • 202. B. R. Brooks, W. D. Laidig, P. Saxe, N. C. Handy, and H. F. Schaefer, "The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation", Nobel Symposium Special Issue, Physica Scripta 21, 312 (1980).
  • 203. J. Demuynck and H. F. Schaefer, "The Gas Phase Structure of Transition Metal Dihydrides", J. Chem. Phys. 72, 311 (1980).
  • 204. A. Komornicki, J. D. Goddard, and H. F. Schaefer, "The Reaction of Acetylene with Fulminic Acid. The Prototype 1,3-Dipolar Cycloaddition", J. Am. Chem. Soc. 102, 1763 (1980).
  • 205. R. W. Wetmore, H. F. Schaefer, P. C. Hiberty, and J. I. Brauman, "Dipole-Supported States: A Very Low-Lying Excited State of the Acetaldehyde Enolate Anion", J. Am. Chem. Soc. 102, 5470 (1980).
  • 206. M. L. Chen and H. F. Schaefer, "Potential Energy Surface for the Li + HF -> LiF + H Reaction", J. Chem. Phys. 72, 4376 (1980).
  • 207. L. Radom, H. F. Schaefer, and M. A. Vincent, "The C7H6 Isomers: Cycloheptatrienylidene and Phenylcarbene", Nouv. J. Chem. 4, 411 (1980).
  • 208. B. R. Brooks, W. D. Laidig, P. Saxe, and H. F. Schaefer, "A Multiconfiguration Self-Consistent-Field Formalism Utilizing the Two-Particle Density MAtrix and Unitary Group Approach." Also W.D. Laidig and H.F. Schaefer, "The Loop-Driven Graphical Unitary Group Approach Applied to the MCSCF Problem", in Recent", J. Chem. Phys. 72, 3837 (1980).
  • 209. P. Saxe, Y. Yamaguchi, P. Pulay, and H. F. Schaefer, "Transition State Vibrational Analysis for the Methyl Isocyanide Rearrangement CH3NC -> CH3CN", J. Am. Chem. Soc. 102, 3718 (1980).
  • 210. B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, "Analytic Gradients from Correlated Wave Functions via the Two Particle Density Matrix and the Unitary Group Approach", J. Chem. Phys. 72, 4652 (1980).
  • 211. W. C. Swope, H. F. Schaefer, and D. R. Yarkony, "A Genealogical Electronic Coupling Procedure Incorporating the Hartree-Fock Interacting Space and Suitable for Degenerate Point Groups. Application to Excited States of BH3", J. Chem. Phys. 73, 407 (1980).
  • 212. P. Saxe and H. F. Schaefer, "Can Cyclopropyne Really Be Made?", J. Am. Chem. Soc. 102, 3239 (1980).
  • 213. W. D. Laidig and H. F. Schaefer, "Some Characteristics of the Intravalence Triplet-Triplet Electronic Transition in HCN", J. Chem. Phys. 73, 1470 (1980).
  • 214. W. D. Laidig, P. Saxe, and H. F. Schaefer, "Multiconfiguration Self-Consistent-Field Study of the Importance of Triply- and Quadruply-Excited Electronic Configurations in the Water Molecule", J. Chem. Phys. 73, 1765 (1980).
  • 215. Y. Yamaguchi and H. F. Schaefer, "A Systematic Theoretical Study of Harmonic Vibrational Frequencies: The Ammonium Ion NH4+ and Other Simple Molecules", J. Chem. Phys. 73, 2310 (1980).
  • 216. K. S. Kim and H. F. Schaefer, "Geometric Isomerism in Triplet Carbenes: Carbohydroxycarbene", J. Am. Chem. Soc. 102, 5389 (1980).
  • 217. D. J. Fox, D. Ray, P. C. Rubesin, and H. F. Schaefer, "The Prototype Aluminum-Carbon Single, Double, and Triple Bonds: Al-CH3, Al=CH2, and Al=CH", J. Chem. Phys. 73, 3246 (1980).
  • 218. T. L. Allen, J. D. Goddard, and H. F. Schaefer, "A Possible Role for Triplet H2CN+ Isomers in the Formation of HCN and HNC in Interstellar Clouds", J. Chem. Phys. 73, 3255 (1980).
  • 219. S. K. Gray, W. H. Miller, Y. Yamaguchi, and H. F. Schaefer, "Reaction Path Hamiltonian: Tunneling Effects in the Unimolecular Isomerization HNC ? HCN", J. Chem. Phys. 73, 2733 (1980).
  • 220. J. Demuynck, D. J. Fox, Y. Yamaguchi, and H. F. Schaefer, "Triplet Methylnitrene: An Indefinitely Stable Species in the Absence of Collisions", J. Am. Chem. Soc. 102, 6204 (1980).
  • 221. S. P. So, R. W. Wetmore, and H. F. Schaefer, "Excited Singlet Electronic States of Acetylene: cis and trans Structures and Energetics", J. Chem. Phys. 73, 5706 (1980).
  • 222. J. D. Goddard, Y. Yoshioka, and H. F. Schaefer, "Methylsilylene, Silaethylene, and Silylmethylene: Energies, Structures, and Unimolecular Reactivities", J. Am. Chem. Soc. 102, 7644 (1980).
  • 223. S. C. DeCastro, H. F. Schaefer, and R. M. Pitzer, "Electronic Structure of the N4+ Molecular Ion", J. Chem. Phys. 74, 550 (1981).
  • 224. Y. Osamura, J. D. Goddard, and H. F. Schaefer, "Near Degenerate Rearrangement Between the Radical Cations of Formaldehyde and Hydroxymethylene", J. Chem. Phys. 74, 617 (1981).
  • 225. H. F. Schaefer, "Approaching the Hartree-Fock Limit for Organotransition Metal Complexes", J. Mol. Struct. 76, 117 (1981).
  • 226. Y. Yoshioka, J. D. Goddard, and H. F. Schaefer, "Analytic Configuration Interaction Gradient Studies of SH4, Sulfurane", J. Chem. Phys. 74, 1855 (1981).
  • 227. Y. Osamura, H. F. Schaefer, S. K. Gray, and W. H. Miller, "Vinylidene: A Very Shallow Minimum on the C2H2 Potential Energy Surface. Static and Dynamical Considerations", J. Am. Chem. Soc. 103, 1904 (1981).
  • 228. M. L. Chen, R. W. Wetmore, and H. F. Schaefer, "Mechanisms of the H + O3 Reaction", J. Chem. Phys. 74, 2938 (1981).
  • 229. S. K. Gray, W. H. Miller, Y. Yamaguchi, and H. F. Schaefer, "Tunneling in the Unimolecular Decomposition of Formaldehyde: A More Quantitative Study", J. Am. Chem. Soc. 103, 1900 (1981).
  • 230. J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, "Features of the H2CO Potential Energy Hypersurface Pertinent to Formaldehyde Photodissociation", J. Chem. Phys. 75, 3459 (1981).
  • 231. W. D. Laidig and H. F. Schaefer, "Large Multiconfiguration Self-Consistent-Field Wavefunctions for the Ozone Molecule", J. Chem. Phys. 74, 3411 (1981).
  • 232. Y. Osamura and H. F. Schaefer, "Internal Rotation Barrier and Transition State for Glyoxal", J. Chem. Phys. 74, 4576 (1981).
  • 233. B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, and H. F. Schaefer, "New Directions for the Loop-Driven Graphical Unitary Approach: Analytic Gradients and MCSCF Procedure", in "The Unitary Group for the Evaluation of Electronic Energy Matrix Elements", Lecture Notes in Chemistry Vol. 22, editor J. Hinze (Spring-Verl",
  • 234. P. Saxe, H. F. Schaefer, and N. C. Handy, "Exact Solution (Within a Double-Zeta Basis Set) of Schrodinger's Electronic Equation for Water", Chem. Phys. Lett. 79, 202 (1981).
  • 235. Y. Osamura and H. F. Schaefer, "Toward the Spectroscopic Identification of Vinylidene, H2C=C:", Chem. Phys. Lett. 79, 412 (1981).
  • 236. P. Saxe, H. F. Schaefer, and N. C. Handy, "Methylene Singlet-Triplet Separation: An Explicit Variational Treatment of Many-Body Correlation Effects", J. Phys. Chem. 85, 745 (1981).
  • 237. D. Spangler, J. J. Wendoloski, M. Dupuis, M. L. Chen, and H. F. Schaefer, "Geometry and Electronic Structure of (CO)3NiCH2. A Model Transition Metal Carbene", J. Am. Chem. Soc. 103, 3958 (1981).
  • 238. Y. Yoshioka, J. D. Goddard, and H. F. Schaefer, "Theoretical Challenge to the Experimentally Determined Geometrical Structure of Dimethylsilaethylene", J. Am. Chem. Soc. 103, 2452 (1981).
  • 239. Y. Yoshioka, H. F. Schaefer, and K. D. Jordan, "Theoretical Investigation of the Electron Affinity of CO2", J. Chem. Phys. 75, 1040 (1981).
  • 240. L. Farnell, J. Kao, L. Radom, and H. F. Schaefer, "Structures and Stabilities of Isomeric [10] Annulenes", J. Am. Chem. Soc. 103, 2147 (1981).
  • 241. M. R. Hoffmann and H. F. Schaefer, "Hydroxycarbene (HCOH) and Protonated Formaldehyde: Two Potentially Observable Interstellar Molecules", Astrophys. J. 249, 563 (1981).
  • 242. M. A. Vincent and H. F. Schaefer, "Diborane(4), (B2H4): The Boron Hydride Analogue of Ethylene", J. Am. Chem. Soc. 103, 5677 (1981).
  • 243. H. F. Schaefer, "Quantum Chemistry", Encyclopedia of Science and Technology, 5th ed. (McGraw-Hill, New York, 1982). Pages 164-168",
  • 244. R. M. Pitzer, J. D. Goddard, and H. F. Schaefer, "Bis(cyclobutadiene) Nickel: Geometrical and Electronic Structure", J. Am. Chem. Soc. 103, 5681 (1981).
  • 245. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Analytic Configuration Interaction (CI) Gradient Techniques for Potential Energy Hypersurfaces. A Method for Open-Shell Molecular Wave Functions", J. Chem. Phys. 75, 2919 (1981).
  • 246. Y. Osamura, H. F. Schaefer, M. Dupuis, and W. A. Lester, Jr., "A Unimolecular Reaction ABC -> A + B + C Involving Three Product Molecules and a Single Transition State. Photodissociation of Glyoxal: HCOHCO -> H2 + CO + CO", J. Chem. Phys. 75, 5828 (1981).
  • 247. Y. Yoshioka and H. F. Schaefer, "Theoretical Studies of the 1,2 Hydrogen Shift. 11. The Controversial Barrier Height Between Silaethylene and Methylsilylene", J. Am. Chem. Soc. 103, 7366 (1981).
  • 248. K. S. Kim, S. P. So, and H. F. Schaefer, "Structure and Energetics of Realistic Carbynes: (Carbohydroxy)carbyne, (HOCOC:)", J. Am. Chem. Soc. 104, 1457 (1982).
  • 249. J. D. Goddard, Y. Osamura, and H. F. Schaefer, "Complete Theoretical Structures for the Classical and Nonclassical Forms of the 2-Norbornyl Cation and for Edge-Protonated Nortricyclene", J. Am. Chem. Soc. 104, 3258 (1982).
  • 250. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Generalization of Analytic Configuration Interaction (CI) Gradient Techniques for Potential Energy Hypersurfaces, Including a Solution to the Coupled Perturbed Hartree-Fock Equations for Multiconfiguration SCF Molecular Wave Functions", J. Chem. Phys. 77, 383 (1982).
  • 251. Y. Osamura, Y. Yamaguchi, P. Saxe, M. A. Vincent, J. F. Gaw, and H. F. Schaefer, "Unified Theoretical Treatment of Analytic First and Second Energy Derivatives in Open-Shell Hartree-Fock Theory", Chem. Phys. 72, 131 (1982).
  • 252. H. F. Schaefer, "The Silicon-Carbon Double Bond: a Healthy Rivalry Between Theory and Experiment", Acc. Chem. Res. 15, 283 (1982).
  • 253. M. A. Vincent, Y. Yoshioka, and H. F. Schaefer, "High Spin Electronic States of the Experimentally Observed Molecular Ions MnCH2+ and CrCH2+", J. Phys. Chem. 86, 3905 (1982).
  • 254. P. Saxe, D. J. Fox, H. F. Schaefer, and N. C. Handy, "The Shape-Driven Graphical Unittary Group Approach to the Electron Correlation Problem. Application to the Ethylene Molecule", J. Chem. Phys. 77, 5584 (1982).
  • 255. P. Saxe, Y. Yamaguchi, and H. F. Schaefer, "Analytic Second Derivatives in Restricted Hartree-Fock Theory. A Method for High-Spin Open-Shell Molecular Wave Functions", J. Chem. Phys. 77, 5647 (1982).
  • 256. G. P. Raine, H. F. Schaefer, and R. C. Haddon, "The Dimers of Carbon Monoxide and Carbon Monosulfide. Chemically Bound Triplet Electronic Ground States", J. Am. Chem. Soc. 105, 194 (1983).
  • 257. M. A. Vincent and H. F. Schaefer, "Isomeric Structures of CH2LiF, the Prototype Carbenoid", J. Chem. Phys. 77, 6103 (1982).
  • 258. D. J. Fox and H. F. Schaefer, "Terminal vs. Bridge Bonding of Methylene to Metal Systems: Al2CH2 as a Model System", J. Chem. Phys. 78, 328 (1983).
  • 259. G. Fitzgerald, P. Saxe, and H. F. Schaefer, "Singlet Cyclobutyne: A Relative Minimum on the C4H4 Potential Energy Hypersurfaces?", J. Am. Chem. Soc. 105, 690 (1983).
  • 260. P. Saxe and H. F. Schaefer, "Cyclic D6h Hexaazabenzene - A Relative Minimum on the N6 Potential Energy Hypersurface?", J. Am. Chem. Soc. 105, 1760 (1983).
  • 261. Y. Yamaguchi, J. F. Gaw, and H. F. Schaefer, "Molecular Clustering About a Positive Ion. Structures, Enrgetics and Vibrational Frequencies of the Protonated Hydrogen Clusters H3+, H5+, H7+, H9+", J. Chem. Phys. 78, 4074 (1983).
  • 262. S. Saebo, L. Radom, and H. F. Schaefer, "The Weakly Exothermic Rearrangement of Methoxy Radical (CH3O) to the Hydroxymethyl Radical (CH2OH)", J. Chem. Phys. 78, 845 (1983).
  • 263. M. R. Hoffmann, Y. Yoshioka, and H. F. Schaefer, "Vibrational Frequencies for Silaacetylene and its Silylidene and Vinylidene Isomers", J. Am. Chem. Soc. 105, 1084 (1983).
  • 264. M. A. Vincent, P. Saxe, and H. F. Schaefer, "Rotational Invariance in Analytic First, Second, and Third Energy Derivative Studies in Molecular Electronic Structure Theory", Chem. Phys. Lett. 94, 351 (1983).
  • 265. Y. Yamaguchi, Y. Osamura, G. Fitzgerald, and H. F. Schaefer, "Analytic Force Constants for Post-Hartree-Fock Wave Functions: The Simplest Case", J. Chem. Phys. 78, 1607 (1983).
  • 266. J. Bicerano, H. F. Schaefer, and W. H. Miller, "Structure and Tunneling Dynamics of Malonaldehyde, A Theoretical Study", J. Am. Chem. Soc. 105, 2550 (1983).
  • 267. Y. Osamura, Y. Yamaguchi, P. Saxe, D. J. Fox, M. A. Vincent, and H. F. Schaefer, "Analytic Second Derivative Techniques for Self-Consistent-Field Wave Functions. A New Approach to the Solution of the Coupled Perturbed Hartree-Fock Equations", Kenichi Fukui Special Issue, J. Mol. Struct. 103, 183 (1983).
  • 268. P. S. Bagus, H. F. Schaefer, and C. W. Bauschlicher, "The Convergence of the Cluster Model for the Study of Chemisorption: Be36H", J. Chem. Phys. 78, 1390 (1983).
  • 269. K. S. Kim, H. F. Schaefer, L. Radom, J. A. Pople, and J. S. Binkley, "Vibrational Frequencies of the HCCN Molecule. A Near Degeneracy Between Bent Cyanocarbene and Linear Allene-Related Geometries", J. Am. Chem. Soc. 105, 4148 (1983).
  • 270. M. A. Vincent, H. F. Schaefer, A. Schier, and H. Schmidbaur, "Molecular and Electronic Structure of Phosphonium Cyclopropylide (H3P=C(CH2)2: A Theoretical Study", J. Am. Chem. Soc. 105, 3806 (1983).
  • 271. G. Fitzgerald and H. F. Schaefer, "Structures, Energetics, and Vibrational Frequencies of Cyclopropyne", Israel J. Chem. 23, 93 (1983).
  • 272. M. A. Vincent and H. F. Schaefer, "Some Unexpected Relationships Between First, Second and Third Derivative Electron Repulsion Integrals for Diatomic and Triatomic Molecules", Theor. Chim. Acta 64, 21 (1983).
  • 273. M. E. Colvin, G. P. Raine, H. F. Schaefer, and M. Dupuis, "Infrared Intensities of H3O+, H2DO+, HD2O+, and D2O+", J. Chem. Phys. 79, 1551 (1983).
  • 274. R. S. Grev and H. F. Schaefer, "Transition State and Barrier Height for theSilanediyl Insertion Reaction SiH2 + H2 -> SiH4", Chem. Commun. 0, 785 (1983).
  • 275. M. E. Colvin, R. S. Grev, H. F. Schaefer, and J. Bicerano, "~X 1A1, ~a 3B1, and ~A 1B1 Electronic States of Silylenes. Structures and Vibrational Frequencies of SiH2, SiHF, and SiF2", Chem. Phys. Lett. 99, 399 (1983).
  • 276. G. Fitzgerald and H. F. Schaefer, "In Pursuit of Cyclobutyne: Stable and Potentially Observable Species", Industrial Chem. News 4, 32 (1983).
  • 277. Y. Yamaguchi, Y. Osamura, and H. F. Schaefer, "Analytic Energy Second Derivatives for Two-Configuration Self-Consistent-Field Wavefunctions. Application to Twisted Ethylene and to the Trimethylene Diradical", J. Am. Chem. Soc. 105, 7506 (1983).
  • 278. K. Raghavachari, R. C. Haddon, P. R. Schleyer, and H. F. Schaefer, "Effects of Electron Correlation on the Energies of 2-Norbornyl Cation Structures. Evaluation of the Nonclassical Stabilization Energy", J. Am. Chem. Soc. 105, 5915 (1983).
  • 279. M. R. Hoffmann, W. D. Laidig, K. S. Kim, D. J. Fox, and H. F. Schaefer, "Electronic Symmetry Breaking in Polyatomic Molecules. Multiconfiguration Self-Consistent-Field Study of the Cyclopropenyl Radical, C3H3", J. Chem. Phys. 80, 338 (1984).
  • 280. G. P. Raine, H. F. Schaefer, and N. C. Handy, "The HO2+ Molecular Ion. Geometrical Structure and Vibrational Frequencies", J. Chem. Phys. 80, 319 (1984).
  • 281. D. J. Fox, Y. Osamura, M. R. Hoffmann, J. F. Gaw, G. Fitzgerald, Y. Yamagtuchi, and H. F. Schaefer, "Analytic Energy Second Derivatives for General Correlated Wavefunctions, Including a Solution of the First-Order Coupled-Perturbed Configuration-Interaction Equations", Chem. Phys. Lett. 102, 17 (1983).
  • 282. J. Breulet and H. F. Schaefer, "Conrotatory and Disrotatory Stationary Points for the Electrocyclic Isomerization of Cyclobutene to cis-Butadiene", J. Am. Chem. Soc. 106, 1221 (1984).
  • 283. M. R. Hoffmann, D. J. Fox, J. F. Gaw, Y. Osamura, Y. Yamaguchi, R. S. Grev, G. Fitzgerald, H. F. Schaefer, P. J. Knowles, and N. C. Handy, "Analytic Energy Second Derivatives for General MCSCF Wavefunctions", J. Chem. Phys. 80, 2660 (1984).
  • 284. H. F. Schaefer, "Applications of Molecular Quantum Mechanics to Problems in Chemistry", in Chemistry for the Future, editor H. Grunewald (Pergamon, Oxford, 1984). Pages 247-253.",
  • 285. T. J. Lee and H. F. Schaefer, "Vibrational Frequencies and Infrared Intensities for H2 CN+, Protonated HCN", J. Chem. Phys. 80, 2977 (1984).
  • 286. N. C. Handy, R. J. Harrison, P. J. Knowles, and H. F. Schaefer, "An Accurate Variational Wavefunction for Lithium Hydride", J. Phys. Chem. 88, 4852 (1984).
  • 287. W. D. Laidig, Y. Yamaguchi, and H. F. Schaefer, "Where to Look for the Electronic Spectrum of Hydrogen Isocyanide, HNC", J. Chem. Phys. 80, 3069 (1984).
  • 288. R. S. Grev and H. F. Schaefer, "An Energetically Low-Lying Silacyclopropyne Isomer of SiC2", J. Chem. Phys. 80, 3552 (1984).
  • 289. J. F. Gaw, Y. Yamaguchi, M. A. Vincent, and H. F. Schaefer, "Vibrational Frequency Shifts in Hydrogen-Bonded Systems: The Hydrogen Fluoride Dimer and Trimer", J. Am. Chem. Soc. 106, 3133 (1984).
  • 290. L. M. Ziurys, D. P. Clemens, R. J. Saykally, M. E. Colvin, and H. F. Schaefer, "A Search for Interstellar Silicon Nitride", Astrophys. J. 281, 219 (1984).
  • 291. M. E. Colvin, J. Breulet, and H. F. Schaefer, "When Might Silylenes Behave More Like Carbenes? SiHLi, a Triplet Silylene", Tetrahedron Symposium-in-Print 41, 1429 (1985).
  • 292. T. Carrington, L. M. Hubbard, H. F. Schaefer, and W. H. Miller, "Vinylidene: Potential Energy Surface and Unimolecular Reaction Dynamics", J. Chem. Phys. 80, 4347 (1984).
  • 293. M. J. Frisch, J. S. Binkley, and H. F. Schaefer, "Ab Initio Calculation of Reaction Energies. Basis Set Dependence of Relative Energies on the FH2 and H2CO Potential Energy Surfaces", J. Chem. Phys. 81, 1882 (1984).
  • 294. T. J. Lee, D. J. Fox, H. F. Schaefer, and R. M. Pitzer, "Analytic Second Derivatives for Renner-Teller Potential Energy Surfaces. Examples of the Five Distinct Cases", J. Chem. Phys. 81, 356 (1984).
  • 295. H. F. Schaefer, "Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory (Clarendon Press, Oxford England, 1984). 142 pages. Reprinted in paperback by Dover Publications (Mineola, NY, 2004).",
  • 296. G. Fitzgerald and H. F. Schaefer, "The Cyclic, Two-Hydrogen-Bond, Form of the HO2 Dimer", J. Chem. Phys. 81, 362 (1984).
  • 297. Y. Yamaguchi and H. F. Schaefer, "Equilibrium Geometries for Triplet Trimethylene, CH2CH2CH2", J. Am. Chem. Soc. 106, 5115 (1984).
  • 298. J. Breulet, T. J. Lee, and H. F. Schaefer, "Comparison Between the s-Cis and Gauche Conformers of 1,3 Butadiene", J. Am. Chem. Soc. 106, 6250 (1984).
  • 299. C. E. Dykstra and H. F. Schaefer, "Computer Technology in Quantum Chemistry", in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, editor C. E. Dykstra (D. Reidel, Dordrecht, Holland, 1984). Pages 197-202",
  • 300. G. P. Raine and H. F. Schaefer, "Vibrational Frequencies for the Classical and Nonclassical Forms of Protonated Acetylene - C2H3+", J. Chem. Phys. 81, 4034 (1984).
  • 301. N. C. Handy and H. F. Schaefer, "On the Evaluation of Analytic Energy Derivatives for Correlated Wavefunctions", J. Chem. Phys. 81, 5031 (1984).
  • 302. G. Frenking and H. F. Schaefer, "The Nature of the Boron-Carbon Double Bond in 2,4-Diboramethylenecyclopropane", Chem. Phys. Lett. 109, 521 (1984).
  • 303. T. J. Lee, A. Bunge, and H. F. Schaefer, "Toward the Laboratory Identification of Cyclopropenylidene", J. Am. Chem. Soc. 107, 137 (1985).
  • 304. J. F. Gaw, Y. Yamaguchi, and H. F. Schaefer, "Analytic Third Derivatives for Self-Consistent-Field Wave Functions", J. Chem. Phys. 81, 6395 (1984).
  • 305. M. E. Colvin and H. F. Schaefer, "Silacyclobutadiene: Singlet and Triplet Geometries, Vibrational Frequencies, and Electronic Structures", Faraday Symp. Chem. Soc. (London) 19, 39 (1984).
  • 306. G. Frenking and H. F. Schaefer, "The Silaformyl Radical HSiO and its Energetically Lower-Lying Isomer SiOH", J. Chem. Phys. 82, 4585 (1985).
  • 307. M. J. Frisch, B. Liu, J. S. Binkley, H. F. Schaefer, and W. H. Miller, "Further Theoretical Examination of the F+H2 Entrance Channel Barrier", Chem. Phys. Lett. 114, 1 (1985).
  • 308. M. J. Frisch, A. C. Scheiner, H. F. Schaefer, and J. S. Binkley, "The Malonaldehyde Equilibrium Geometry: A Major Structural Shift Due to the Effects of Electron Correlation", J. Chem. Phys. 82, 4194 (1985).
  • 309. M. J. Frisch, H. F. Schaefer, and J. S. Binkley, "Theoretical Study of the Structure and Spectroscopic Characteristics of Protonated Carbon Dioxide", J. Phys. Chem. 89, 2192 (1985).
  • 310. R. S. Grev and H. F. Schaefer, "Geometrical Structure and Vibrational Frequencies of Several Electronic States of Si2C", J. Chem. Phys. 82, 4126 (1985).
  • 311. H. F. Schaefer, "Fifth American Conference on Theoretical Chemistry", J. Phys. Chem. 89, 2121 (1985).
  • 312. M. R. Hoffmann and H. F. Schaefer, "The Treatment of Triple Excitations within the Coupled Cluster Description of Molecular Electronic Structure", J. Chem. Phys. 83, 703 (1985).
  • 313. T. J. Lee and H. F. Schaefer, "Systematic Study of Molecular Anions Within the Self-Consistent-Field Approximation: OH-, CN-, C2H-, NH-2, and CH-3", J. Chem. Phys. 83, 1784 (1985).
  • 314. A. C. Scheiner and H. F. Schaefer, "Why the Energetic Minimum Al - Vinylidene is Not Observed in Low Temperature Aluminum + Acetylene Reactions", J. Am. Chem. Soc. 107, 4451 (1985).
  • 315. G. Fitzgerald and H. F. Schaefer, "Analytic Energy Derivative Methods for Excited States of the Same Symmetry as the Electronic Ground State", J. Chem. Phys. 83, 1162 (1985).
  • 316. M. R. Hoffmann and H. F. Schaefer, "A Full Coupled-Cluster Singles,Doubles, and Triples Model for the Descriptions of Electron Correlation", Adv. Quantum Chem. 18, 207 (1986).
  • 317. J. F. Gaw and H. F. Schaefer, "Molecular Structures and Energetics for the Lowest Triplet States of Glyoxal", J. Chem. Phys. 83, 1741 (1985).
  • 318. H. F. Schaefer and Y. Yamaguchi, "A New Dimension to Quantum Chemistry: Theoretical Methods for the Analytic Evaluation of First, Second, and Third Derivatives of the Molecular Electronic Energy with Respect to Nuclear Coordinates", Robert S. Mulliken Special Issue, J. Mol. Struct. 135, 369 (1986).
  • 319. R. S. Grev and H. F. Schaefer, "The Ground State of Si3. Two Near Degenerate Isomers", Chem. Phys. Lett. 119, 111 (1985).
  • 320. T. J. Lee, H. F. Schaefer, and E. A. Magnusson, "Geometrical Structures of Four Conformers of the Phosphocenium Ion, P(C5H5)+2. A Phosporous Sandwich?", J. Am. Chem. Soc. 107, 7239 (1985).
  • 321. M. E. Colvin, H. F. Schaefer, and J. Bicerano, "SiLiF: The Competition between Electronic Effects Favoring Singlet and Triplet Ground States. A Case Study", J. Chem. Phys. 83, 4581 (1985).
  • 322. R. Murphy, H. F. Schaefer, R. H. Nobes, L. Radom, and R. M. Pitzer, "The Equilibrium Geometry of F2+ in its Ground Electronic State. A Simple Example of the Effects of Symmetry Breaking on an Observable Molecular Property", David P. Craig Special Issue, Int. Rev. Phys. Chem. 5, 229 (1986).
  • 323. T. L. Allen, A. C. Scheiner, Y. Yamaguchi, and H. F. Schaefer, "Low-Lying Triplet States of Diphosphene, HP=PH, and Diphosphinylidene, H2P=P", Chem. Phys. Lett. 121, 154 (1985).
  • 324. E. Magnusson and H. F. Schaefer, "Multiple d-Type Basis Functions for Molecules Containing Second Row Atoms", J. Chem. Phys. 83, 5721 (1985).
  • 325. G. Fitzgerald, T. J. Lee, H. F. Schaefer, and R. J. Bartlett, "The Open Chain or Chemically Bonded Structure of H2O4: the Hydroperoxyl Radical Dimer", J. Chem. Phys. 83, 6275 (1985).
  • 326. H. F. Schaefer, "The F + H2 Potential Energy Surface: The Ecstasy and the Agony", J. Phys. Chem. 89, 5336 (1985).
  • 327. M. R. Hoffman and H. F. Schaefer, "MCSCF Energy Derivatives Using Fock Operator Methods", in Geometrical Derivatives of Energy Surfaces and Molecular Properties, editors P. Jorgensen and J. Simons (D. Reidel, Dordrecht, Holland. 1986) Pages 63-77",
  • 328. H. F. Schaefer, "Methylene: A Paradigm for Computational Quantum Chemistry", Science 231, 1100 (1986).
  • 329. R. Murphy and H. F. Schaefer, "Vibrational Frequencies of Small Metal Clusters. The Beryllium Tetramer", in Applied Quantum Chemistry, editors V. H. Smith, H. F. Schaefer, and K. Morokuma (D. Reidel, Dordrecht, Holland, 1986) Pages 431-438",
  • 331. M. J. Frisch, J. E. Del Bene, J. S. Binkley, and H. F. Schaefer, "Extensive Theoretical Studies of the Hydrogen-Bonded Complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H2, F2H-, and (NH3)2", J. Chem. Phys. 84, 2279 (1986).
  • 332. Y. Yamaguchi, M. J. Frisch, J. F. Gaw, H. F. Schaefer, and J. S. Binkley, "Analytic Evaluation and Basis Set Dependence of Intensities of Infrared Spectra", J. Chem. Phys. 84, 2262 (1986).
  • 333. D. A. Clabo and H. F. Schaefer, "The Silicon Analog of Benzene-Hexasilabenzene (Si6H6)", J. Chem. Phys. 84, 1664 (1986).
  • 334. M. J. Frisch, Y. Yamaguchi, J. F. Gaw, and H. F. Schaefer, "Analytic Raman Intensities from Molecular Electronic Wave Functions", J. Chem. Phys. 84, 531 (1986).
  • 335. Y. Yamaguchi, M. J. Frisch, T. J. Lee, H. F. Schaefer, and J. S. Binkley, "Analytic Evaluation of Infrared Intensities and Polarizabilities by Two-Configuration Self-Consistent Field Wave Functions", Theor. Chim. Acta 69, 337 (1986).
  • 336. W. D. Allen and H. F. Schaefer, "Ab Initio Studies of the Low-Lying Electronic States of Ketene", J. Chem. Phys. 84, 2212 (1986).
  • 337. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Second-Order Coupled Perturbed Hartree-Fock Equations for Closed-Shell and Open-Shell Self-Consistent-Field Wavefunctions", Chem. Phys. 103, 227 (1986).
  • 338. W. D. Allen, J. E. Bertie, M. V. Falk, B. A. Hess, G. B. Mast, D. A. Othen, L. J. Schaad, and H. F. Schaefer, "The Experimental Vibrational Spectra, Vibrational Assignment and Normal Coordinate Analysis of Thiirane-h4 and -d4 and cis- and trans-1,2-Dideuteriothiirane; and Ab Initio Theoretical IR Spectra of Thiirane, Thiirene", J. Chem. Phys. 84, 4211 (1986).
  • 339. G. Frenking, R. B. Remington, and H. F. Schaefer, "Structures and Energies of Singlet Silacyclopropenylidene and 14 Higher Lying C2SiH2 Isomers", J. Am. Chem. Soc. 108, 2169 (1986).
  • 340. M. Dupuis, G. Fitzgerald, B. Hammond, W. A. Lester, Jr., and H. F. Schaefer, "Theoretical Study of the H+O3 <-> OH+O2 <-> O+HO2 System", J. Chem. Phys. 84, 2691 (1986).
  • 341. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, "The Diagonal Correction to the Born-Oppenheimer Approximation: Its Effect on the Singlet-Triplet Splitting of CH2 and Other Molecular Effects", J. Chem. Phys. 84, 4481 (1986).
  • 342. R. B. Remington, T. J. Lee, and H. F. Schaefer, "[5] Paracyclophane: Molecular Structure and Implications for Aromaticity", Chem. Phys. Lett. 124, 199 (1986).
  • 343. J. S. Binkley, M. J. Frisch, and H. F. Schaefer, "Vibrational Frequencies and Infrared Intensities for Malonaldehyde: A Post-Hartree-Fock Theoretical Study", Chem. Phys. Lett. 126, 1 (1986).
  • 344. G. E. Scuseria, M. Duran, R. G. A. R Maclagan, and H. F. Schaefer, "Halocarbenes CHF, CHCl, and CHBr: Geometries, Singlet-Triplet Separations, and Vibrational Frequencies", J. Am. Chem. Soc. 108, 3248 (1986).
  • 345. G. E. Scuseria, T. J. Lee, R. J. Saykally, and H. F. Schaefer, "Nitrogen Quadrupole Coupling Constants for HCN and H2CN+: Explanation of the Absence of Fine Structure in the Microwave Spectrum of Interstellar H2CN+", J. Chem. Phys. 84, 5711 (1986).
  • 346. J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee, and H. F. Schaefer, "The Analytic Configuration Interaction Gradient Method: Application to the Cyclic and Open Isomers of the S3 Molecule", J. Chem. Phys. 85, 963 (1986).
  • 347. D. A. Clabo and H. F. Schaefer, "Fluorine Peroxide (FOOF): A Continuing Problem for Normally Reliable Theoretical Methods", Int. J. Quantum Chem. 31, 429 (1987).
  • 348. D. A. Clabo and H. F. Schaefer, "Tetrasilatetrahedrane", J. Am. Chem. Soc. 108, 4344 (1986).
  • 349. G. E. Scuseria and H. F. Schaefer, "Vibrational Frequencies and Geometries for the Open HF Trimer", Chem. Phys. 107, 33 (1986).
  • 350. W. D. Allen and H. F. Schaefer, "Geometrical Structures, Force Constants, and Vibrational Spectra of SiH, SiH2, SiH3, and SiH4", Chem. Phys. 108, 243 (1986).
  • 351. R. S. Grev and H. F. Schaefer, "The Ultraviolet Spectrum of Dimethysilylene", J. Am. Chem. Soc. 108, 5804 (1986).
  • 352. T. J. Lee and H. F. Schaefer, "The Classical and Nonclassical Forms of Protonated Acetylene, C2H3+. Structures, Vibrational Frequencies, and Infrared Intensities from Explicitly Correlated Wave Functions", J. Chem. Phys. 85, 3437 (1986).
  • 353. T. J. Lee, N. C. Handy, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, "The Efficient Evaluation of Configuration Interaction Analytic Energy Second Derivatives: Application to Hydrogen Thioperoxide, HSOH", J. Chem. Phys. 85, 3930 (1986).
  • 354. M. E. Colvin, J. Kobayashi, J. Bicerano, and H. F. Schaefer, "The Infrared Spectrum of Silaethylene", J. Chem. Phys. 85, 4563 (1986).
  • 355. G. E. Scuseria, T. J. Lee, and H. F. Schaefer, "Accelerating the Convergence of the Coupled-Cluster Approach. The Use of the DIIS Method", Chem. Phys. Lett. 130, 236 (1986).
  • 356. J. F. Gaw, Y. Yamaguchi, H. F. Schaefer, and N. C. Handy, "Generalization of Analytic Energy Third Derivatives for the RHF Closed-Shell Wave Function: Derivative Energy and Integral Formalisms and the Prediction of Vibration-Rotation Interaction Constants", J. Chem. Phys. 85, 5132 (1986).
  • 357. J. E. Rice, T. J. Lee, and H. F. Schaefer, "Molecular Structure and Infrared Spectrum of Protonated Nitrous Oxide", Chem. Phys. Lett. 130, 333 (1986).
  • 358. J. F. Gaw, Y. Yamaguchi, R. B. Remington, Y. Osamura, and H. F. Schaefer, "Analytic Energy Third Derivatives for Open-Shell Self-Consistent Field Wavefunctions", Chem. Phys. 109, 237 (1986).
  • 359. T. L. Allen, A. C. Scheiner, Y. Yamaguchi, and H. F. Schaefer, "Theoretical Studies of Diphospene and Diphosphinylidene in Their Closed Shell States, Low-Lying Open-Shell Singlet and Triplet States, and Transition States. Search for a Stable Bridged Structure", J. Am. Chem. Soc. 108, 7579 (1986).
  • 360. C. L. Janssen, W. D. Allen, H. F. Schaefer, and J. M. Bowman, "The Infrared Spectrum of the Hydrogen Bifluoride Anion: Unprecedented Variation with Level of Theory", Chem. Phys. Lett. 131, 352 (1986).
  • 361. A. C. Scheiner, G. E. Scuseria, and H. F. Schaefer, "Mechanism of the Photodissociation of s-Tetrazine: A Unimolecular Triple Dissociation", J. Am. Chem. Soc. 108, 8160 (1986).
  • 362. T. J. Lee, J. E. Rice, and H. F. Schaefer, "The Infrared Spectrum of the Acetylene Radical Cation C2H2+. A Theoretical Study Using SCF, MCSCF, and CI Methods", J. Chem. Phys. 86, 3051 (1987).
  • 363. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, "The Closed-Shell Coupled Cluster Single and Double Excitation (CCSD) Model for the Description of Electron Correlation. A Comparison with Configuration Interaction (CISD) Results", J. Chem. Phys. 86, 2881 (1987).
  • 364. R. A. Whiteside, J. S. Binkley, M. E. Colvin, and H. F. Schaefer, "Parallel Algorithms for Quantum Chemistry. 1. Integral Transformations on a Hypercube Processor", J. Chem. Phys. 86, 2185 (1987).
  • 365. M. Okamura, L. I. Yeh, D. Normand, J. J. H. van den Biesen, S. W. Bustamente, Y. T. Lee, T. J. Lee, N. C. Handy, and H. F. Schaefer, "Radiative Decay Lifetimes of CH2+", J. Chem. Phys. 86, 3807 (1987).
  • 366. J. E. Rice, T. J. Lee, R. B. Remington, W. D. Allen, D. A. Clabo, and H. F. Schaefer, "[5] Paracyclophane: An Important Example of Ring Strain and Aromaticity in Hydrocarbon Compounds", J. Am. Chem. Soc. 109, 2902 (1987).
  • 367. Y. Yamaguchi, J. F. Gaw, R. B. Remington, and H. F. Schaefer, "The H5+ Potential Energy Hypersurface: Characterization of Ten Distinct Energetically Low-Lying Stationary Points", J. Chem. Phys. 86, 5072 (1987).
  • 368. B. A. Hess, W. D. Allen, D. Michalska, L. J. Schaad, and H. F. Schaefer, "An Ab Initio Study of the Vibrational Spectrum of Bicyclo[1.1.0]but-1(3)-ene", J. Am. Chem. Soc. 109, 1615 (1987).
  • 369. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Generalization of Analytic Energy Derivatives for Configuration Interaction Wave Functions", Theor. Chim. Acta 72, 71 (1987).
  • 370. B. H. Lengsfield, S. Havriliak, M. E. Colvin, and H. F. Schaefer, "Analytic MCSCF Infrared Intensities: Application to Formaldehyde", Chem. Phys. Lett. 135, 340 (1987).
  • 371. J. E. Rice and H. F. Schaefer, "A Multiconfiguration Self-Consistent-Field (MCSCF) Study of the Bent and Linear Conformations of HCCN", J. Chem. Phys. 86, 7051 (1987).
  • 372. A. Rajca, J. E. Rice, A. Streitwieser, and H. F. Schaefer, "Metaphosphate and Trimethylenemetaphosphate (P(CH2)3-) Anions: Do They Have Three Double Bonds to Phosphorus?", J. Am. Chem. Soc. 109, 4189 (1987).
  • 373. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, "Correspondence Between Higher Order Energy Derivative Formalisms for Restricted Hartree-Fock and Correlated Wavefunctions", Theor. Chim. Acta 72, 93 (1987).
  • 374. A. C. Scheiner and H. F. Schaefer, "The Electronic Spectrum of s-Tetrazine: Structures and Vibrational Frequencies of the Ground and Excited Electronic States", J. Chem. Phys. 87, 3539 (1987).
  • 375. H. F. Schaefer, "Yuan T. Lee - 1986 Nobel Prize Winner in Chemistry", in Nobel Prize Winners, editor Tyler Wasson (H. W. Wilson, New York, 1987). Pages 617-619",
  • 376. C. L. Janssen and H. F. Schaefer, "Cycloheptatrienylidene Singlet-Triplet Energetics: Theory Responds", J. Am. Chem. Soc. 109, 5030 (1987).
  • 377. R. S. Grev and H. F. Schaefer, "Cyclopolysilanes: Structure, Strain, and the Form of the SOMO in their Radical-Anions", J. Am. Chem. Soc. 109, 6569 (1987).
  • 378. T. J. Lee, G. E. Scuseria, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, "Comparison of Single and Double Excitation Coupled Cluster and Configuration Interaction Theories: Determination of Structure and Equilibrium Properties of Diatomic Molecules", Chem. Phys. Lett. 139, 134 (1987).
  • 379. G. E. Scuseria, A. C. Scheiner, J. E. Rice, T. J. Lee, and H. F. Schaefer, "Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wave Function: A Comparison with Configuration Interaction (CISD, CISDT, and CISDTQ) Results for the Harmonic Vibrational Frequencies, Infrared Intensities", Int. J. Quantum Chem. Symp. 21, 495 (1987).
  • 380. R. S. Grev and H. F. Schaefer, "Hetero-Substituted Cyclopolysilanes: Unusual Structures and a New Model of Bonding in 1,3-Disubstituted Four-Membered Rings", J. Am. Chem. Soc. 109, 6577 (1987).
  • 381. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, "Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wave Function: Theory and Application", J. Chem. Phys. 87, 5361 (1987).
  • 382. G. E. Scuseria and H. F. Schaefer, "The Nuclear Quadrupole Moment of 14N. A Theoretical Prediction from Full Valence Shell and Full Configuration Interaction Atomic Wavefuctions", J. Chem. Phys. 87, 4020 (1987).
  • 383. M. Duran, Y. Yamaguchi, Y. Osamura, and H. F. Schaefer, "Analytical Energy Third Derivatives for Two-Configuration Self-Consistent-Field Wavefunctions", Michael J. S. Dewar Special Issue, J. Mol. Struct. 163, 389 (1988).
  • 384. W. D. Allen and H. F. Schaefer, "An Examination of the 2 1A1 States of Formaldehyde and Ketene Including Analytic Configuration Interaction Energy First Derivatives for Singlet Excited Electronic States of the Same Symmetry as the Ground State", J. Chem. Phys. 87, 7076 (1987).
  • 385. Y. T. Chang, Y. Yamaguchi, W. H. Miller, and H. F. Schaefer, "An Analysis of the Infrared and Raman Spectra of the Formic Acid Dimer (HCOOH)2", J. Am. Chem. Soc. 109, 7245 (1987).
  • 386. T. J. Lee, W. D. Allen, and H. F. Schaefer, "The Analytic Evaluation of Energy First Derivatives for Two-Configuration Self-Consistent-Field Configuration Interaction (TCSCF-CI) Wave Functions. Application to Ozone and Ethylene", J. Chem. Phys. 87, 7062 (1987).
  • 387. B. S. Thies, R. S. Grev, and H. F. Schaefer, "Dimethyldisilyne: A Fleetingly Observed Species Incorporating a Triple Bond?", Chem. Phys. Lett. 140, 355 (1987).
  • 388. C. P. Blahous and H. F. Schaefer, "Geometrical Structure and Vibrational Frequencies for the Oxygen Analogue of Hexasulfur", J. Phys. Chem. 92, 959 (1988).
  • 389. D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, "A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent-Field Higher-Derivative Methods. Asymmetric Top Molecules", Chem. Phys. 123, 187 (1988).
  • 390. E. D. Simandiras, R. D. Amos, N. C. Handy, T. J. Lee, J. E. Rice, R. B. Remington, and H. F. Schaefer, "Second Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde", J. Am. Chem. Soc. 110, 1388 (1988).
  • 391. G. E. Scuseria and H. F. Schaefer, "The Optimization of Molecular Orbitals for Coupled Cluster Wavefunctions", Chem. Phys. Lett. 142, 354 (1987).
  • 392. B. Kim, H. S. Johnston, D. A. Clabo, and H. F. Schaefer, "Vertical Electronic Spectrum of NO3: 2A2', 2E'', 2A2', 2B1, and 2E' States", J. Chem. Phys. 88, 3204 (1988).
  • 393. B. F. Yates, D. A. Clabo, and H. F. Schaefer, "Cyclic Isomers of Singlet Si4H4 Related to Tetrasilacyclobutadiene", Chem. Phys. Lett. 143, 421 (1988).
  • 394. M. Duran, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer, "Analytic Energy Second Derivatives for Paired-Excited Multi-Configuration Self-Consistent-Field Wavefunctions. Application of the PEMCSCF Model to H2O, CH2, HCN, HCCH, HCO, NH2, CH4 , and C2H4Chem. Phys. 122, 201 (1988).
  • 395. M. Duran, Y. Yamaguchi, and H. F. Schaefer, "Analytic Energy Second Derivatives for Open-Shell Two-Configuration Self-Consistent-Field Wave Functions: Application to Carbyne and Silyne Least-Motion Insertion Reactions", J. Phys. Chem. 92, 3070 (1988).
  • 396. G. E. Scuseria and H. F. Schaefer, "Variational Studies of the Importance of Triple and Quadruple Excitations on the Barrier Height for F + H2 ? FH + H", J. Chem. Phys. 88, 7024 (1988).
  • 397. T. J. Lee, J. E. Rice, W. D. Allen, R. B. Remington, and H. F. Schaefer, "How Bent can a Benzene Be? The Molecular Structure, Infrared Spectrum and Energetics of [6] Paracyclophane", Chem. Phys. 123, 1 (1988).
  • 398. E. T. Seidl and H. F. Schaefer, "Theoretical Studies of Oxygen Rings: Cyclotetraoxygen, O4", J. Chem. Phys. 88, 7043 (1988).
  • 399. W. D. Allen and H. F. Schaefer, "Reaction Paths for the Dissociation of a 3A" CH2CO -> ~X 3B1 CH2 + ~X 1Σ+ CO", J. Chem. Phys. 89, 329 (1988).
  • 400. G. E. Scuseria and H. F. Schaefer, "Analytic Evaluation of Energy Gradients for the Single, Double, and Linearized Triple Excitation Coupled Cluster CCSDT-1 Wavefunction: Theory and Applications", Chem. Phys. Lett. 146, 23 (1988).
  • 401. T. J. Lee, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, "The Effects of Triple and Quadruple Excitations in Configuration Interaction Procedures for the Quantum Mechanical Prediction of Molecular Properties", J. Chem. Phys. 89, 408 (1988).
  • 402. B. H. Besler, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, "A Systematic Theoretical Study of Harmonic Vibrational Frequencies: The Single and Double Excitation Coupled Cluster (CCSD) Method", J. Chem. Phys. 89, 360 (1988).
  • 403. G. E. Scuseria and H. F. Schaefer, "Equilibrium Structures and Vibrational Frequencies for Diatomic Molecules. An Assessment of the CCSDT-1 Method, Incorporating Coupled Cluster Single, Double, and Linearized Triple Excitations", Chem. Phys. Lett. 148, 205 (1988).
  • 404. H. Koch, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, "The Infrared Spectrum of Water. Basis Set Dependence at the Single and Double Excitation Coupled Cluster (CCSD) Level of Theory", Chem. Phys. Lett. 149, 118 (1988).
  • 405. R. L. DeKock, R. S. Grev, and H. F. Schaefer, "The Valence Isoelectronic Molecules CCO, CNN, SiCO, SiNN in their Triplet Ground States: Theoretical Predictions of Structures and Infrared Spectra", J. Chem. Phys. 89, 3016 (1988).
  • 406. B. F. Yates, H. F. Schaefer, T. J. Lee, and J. E. Rice, "The Infrared Spectrum of F-•H2O", J. Am. Chem. Soc. 110, 6327 (1988).
  • 407. W. Thiel, G. E. Scuseria, H. F. Schaefer, and W. D. Allen, "The Anharmonic Force Fields of HOF and F2O", J. Chem. Phys. 89, 4965 (1988).
  • 408. T. J. Lee, J. E. Rice, R. B. Remington, and H. F. Schaefer, "The Molecular Structures and Energetics of [7]Paracyclophane and [8]Paracyclophane. An Investigation of the Boundaries of Aromaticity", Chem. Phys. Lett. 150, 63 (1988).
  • 409. R. S. Grev, G. E. Scuseria, A. C. Scheiner, H. F. Schaefer, and M. S. Gordon, "Relative Energies of Silaethylene and Methylsilylene", J. Am. Chem. Soc. 110, 7337 (1988).
  • 410. H. F. Schaefer, "A History of Ab Initio Computational Quantum Chemistry: 1950-1960", Tetrahedron Computer Methodology 1, 97 (1988).
  • 411. W. Thiel, Y. Yamaguchi, and H. F. Schaefer, "The Anharmonic Force Fields of Silyl Fluoride and Silyl Chloride", J. Mol. Spectrosc. 132, 193 (1988).
  • 412. T. P. Hamilton and H. F. Schaefer, "Silaketene: A Product of the Reaction Between Silylene and Carbon Monoxide?", J. Chem. Phys. 90, 1031 (1989).
  • 413. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, "An Efficient Reformulation of the Closed-Shell Coupled Cluster Single and Double Excitation (CCSD) Equations", J. Chem. Phys. 89, 7382 (1988).
  • 414. M. Duran, Y. Yamaguchi, R. B. Remington, Y. Osamura, and H. F. Schaefer, "Analytic Energy Third Derivatives for Paired-Excited Multi-Configuration Self-Consistent-Field Wavefunctions", J. Chem. Phys. 90, 334 (1989).
  • 415. T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer, "Theoretical Investigations of Molecules Composed Only of Fluorine, Oxygen, and Nitrogen: Determination of the Equilibrium Structures of FOOF, (NO)2, and FNNF and the Transition State Structure for FNNF Cis-Trans Isomerization", Theor. Chim. Acta 75, 81 (1989).
  • 416. G. E. Scuseria and H. F. Schaefer, "A New Implementation of the Full CCSDT Model for Molecular Electronic Structure", Chem. Phys. Lett. 152, 382 (1988).
  • 417. H. F. Schaefer, "The Infared Spectra of Polyatomic Molecular Ions: A Profitable Alliance Between Theory and Experiment, in Ion and Cluster Spectroscopy and Structure, editor J. P. Maier (Elsevier, Amsterdam, 1989). Pages 109-",
  • 418. E. T. Seidl and H. F. Schaefer, "The Silanoic Acid Dimer (HSiOOH)2 : A Simple Molecular System Incorporating Two Very Strong Hydrogen Bonds", J. Am. Chem. Soc. 111, 1569 (1989).
  • 419. A. C. Scheiner, H. F. Schaefer, and B. Liu, "The ~X 1A1 and a 3B2 States of o-Benzyne: A Theoretical Characterization of Equilibrium Geometries, Harmonic Vibrational Frequencies, and the Singlet-Triplet Energy Gap", J. Am. Chem. Soc. 111, 3118 (1989).
  • 420. G. E. Scuseria and H. F. Schaefer, "The Photodissociation of Formaldehyde: A Coupled Cluster Study Including Connected Triple Excitations of the Transition State Barrier Height for H2CO -> H2 + CO", J. Chem. Phys. 90, 3629 (1989).
  • 421. G. E. Scuseria and H. F. Schaefer, "Is Coupled Cluster Singles and Doubles (CCSD) More Computationally Intensive Than Quadratic Configuration Interaction (QCISD)?", J. Chem. Phys. 90, 3700 (1989).
  • 422. W. D. Allen, D. A. Horner, R. L. DeKock, R. B. Remington, and H. F. Schaefer, "The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces", Chem. Phys. 133, 11 (1989).
  • 423. P. W. Harland, R. G. A. R Maclagan, and H. F. Schaefer, "Structure and Energies of C2NH2+ Isomers", Faraday Transactions II 85, 187 (1989).
  • 424. B. F. Yates and H. F. Schaefer, "Tetrasilacyclobutadiylidene: The Lowest Energy Cyclic Isomer of Singlet Si4H4?", Chem. Phys. Lett. 155, 563 (1989).
  • 425. T. P. Hamilton and H. F. Schaefer, "Sodium Pentaphosphacyclopentadienide (NaP5) and the Pentaphosphacyclopentadienide Ion (P5-): Theoretical Predictions of Molecular Structures, Infrared and Raman Spectra", Angew. Chem. Int. Ed. 28, 485 (1989).
  • 426. T. P. Hamilton and H. F. Schaefer, "The Reaction of Methane with Molecular Oxygen: A Semi-Quantitative Estimate of The Activation Energy", J. Chem. Phys. 90, 6391 (1989).
  • 427. H. F. Schaefer, "The Third Age of Quantum Chemistry", Chimia 43, 1 (1989).
  • 428. G. E. Scuseria, T. J. Lee, A. C. Scheiner, and H. F. Schaefer, "Ordering of the O-O Stretching Vibrational Frequencies in Ozone", J. Chem. Phys. 90, 5635 (1989).
  • 430. R. L. DeKock, B. F. Yates, and H. F. Schaefer, "Electronic Structure of the 3Σ- States of SiOSi and SiSiO,", Inorg. Chem. 28, 1680 (1989).
  • 431. Y. Xie, G. E. Scuseria, B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "Methylnitrene (CH3-N): Theoretical Predictions of its Molecular Structure and Comparison with the Conventional C-N Single Bond in Methylamine (CH3-NH2)", J. Am. Chem. Soc. 111, 5181 (1989).
  • 432. Y. Xie, B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "The Π-Bonded Complex Between Aluminum and Ethylene", J. Am. Chem. Soc. 111, 6163 (1989).
  • 433. Y. Xie, R. D. Davy, B. F. Yates, C. P. Blahous, Y. Yamaguchi, and H. F. Schaefer, "NO2 Radical Spectroscopy: Vibrational Frequencies, Dipole Moment, and the Energy Difference Between the Bent and Linear Stationary Points on the Ground State Potential Surface", Chem. Phys. 135, 179 (1989).
  • 434. R. S. Grev and H. F. Schaefer, "Reassignment of the Structure of Si(CO)2 Based on Theoretically Predicted IR Spectra", J. Am. Chem. Soc. 111, 5687 (1989).
  • 435. R. S. Grev and H. F. Schaefer, "Why Metalloid-Substituted Unsaturated Compounds are Colored", J. Am. Chem. Soc. 111, 6137 (1989).
  • 436. M. E. Colvin, R. A. Whiteside, and H. F. Schaefer, "Quantum Chemical Methods for Massively Parallel Computers, in Concurrent Computation in Chemical Calculations, editor S. Wilson, Volume 3, Methods in Computational Chemistry (Plenum, New York, 1989). Pages 167-237",
  • 437. C. Liang, R. D. Davy, and H. F. Schaefer, "Infrared Spectra of the Unknown Dialane (Al2H6) and Recently Observed Digallane (Ga2H6) Molecules", Chem. Phys. Lett. 159, 393 (1989).
  • 438. C. P. Blahous and H. F. Schaefer, "(NH)6: The Amino-Analog of Cyclohexane. A Laboratory for the Understanding of Lone-Pair Effects on Molecular Geometry", J. Mol. Structure Golden Volume 200, 591 (1989).
  • 439. G. E. Scuseria and H. F. Schaefer, "The Unimolecular Triple Dissociation of Glyoxal: Transition State Structures Optimized by Configuration Interaction and Coupled Cluster Methods", J. Am. Chem. Soc. 111, 7761 (1989).
  • 440. K. S. Kim, H. S. Kim, S. Kim, J. H. Jang, and H. F. Schaefer, "Cyclododecaoxygen, O12: Comparison with the Experimentally Characterized S12 Molecule", J. Am. Chem. Soc. 111, 7746 (1989).
  • 441. Y. Xie, B. F. Yates, and H. F. Schaefer, "The Wealth of Energetically Low-Lying Isomers for Very Simple Organometallic Systems. The Aluminum-Acetylene (Al-C2H2) System", J. Am. Chem. Soc. 112, 517 (1990).
  • 442. R. D. Davy and H. F. Schaefer, "Is There an Absence of Threefold Symmetry at the Equilibrium Geometry of the Ground Electronic State for NO3?", J. Chem. Phys. 91, 4410 (1989).
  • 443. G. E. Quelch, R. S. Grev, and H. F. Schaefer, "Concerning the Interaction of Atomic Silver with a Silicon Monoxide Ligand", Chem. Commun. 0, 1498 (1989).
  • 444. I. L. Alberts and H. F. Schaefer, "The Second Stable Conformer of 1,3-Butadiene. Geometry Optimizations with Configuration Interaction and Coupled Cluster Methods", Chem. Phys. Lett. 161, 375 (1989).
  • 445. Y. Xie and H. F. Schaefer, "The Bitetrahedryl Molecule C8H6: The Shortest Possible C-C Bond Distance for a Saturated Hydrocarbon?", Chem. Phys. Lett. 161, 516 (1989).
  • 446. N. L. Allinger, R. S. Grev, B. F. Yates, and H. F. Schaefer, "The Syn Rotational Barrier in Butane", J. Am. Chem. Soc. 112, 114 (1990).
  • 447. R. S. Grev and H. F. Schaefer, "6-311G Is Not of Valence Triple-Zeta Quality", J. Chem. Phys. 91, 7305 (1989).
  • 448. G. E. Quelch, Y. Xie, B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "The HO2+ Molecular Ion. A Comparison of Theoretical Methods for the Prediction of Anharmonic Vibrational Frequencies", Mol. Phys. 68, 1095 (1989).
  • 449. T. P. Hamilton and H. F. Schaefer, "Vinylidene Radical Cation (H2CC+): A Sizeable Barrier to Unimolecular Rearrangement to the Acetylene Radical Cation", J. Phys. Chem. 93, 7560 (1989).
  • 450. B. J. Smith, D. J. Swanton, J. A. Pople, H. F. Schaefer, and L. Radom, "Transition Structures for the Interchange of Hydrogen Atoms Within the Water Dimer", J. Chem. Phys. 92, 1240 (1990).
  • 451. E. T. Seidl and H. F. Schaefer, "Diketene and its Cyclic C4H4O2 Isomers 1,3-Cyclobutanedione and 2,4-Dimethylene-1,3-Dioxetane", J. Am. Chem. Soc. 112, 1493 (1990).
  • 452. G. E. Scuseria, T. P. Hamilton, and H. F. Schaefer, "An Assessment of the Full Coupled Cluster Method Including All Single, Double, and Triple Excitations (CCSDT): The Diatomic Molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2", J. Chem. Phys. 92, 568 (1990).
  • 453. C. P. Blahous, Y. Xie, and H. F. Schaefer, "The Infrared Spectrum of Trimethylenemethane. Predictions of In-Plane Vibrational Frequencies from Correlated Wave Functions", J. Chem. Phys. 92, 1174 (1990).
  • 454. K. S. Kim, J. H. Jang, S. Kim, B.-J. Mhin, and H. F. Schaefer, "Potential New High Energy Density Materials: Cyclooctaoxygen O8, Including Comparisons with the Well-Known Cyclo-S8 Molecule", J. Chem. Phys. 92, 1887 (1990).
  • 455. I. L. Alberts and H. F. Schaefer, "The Boron-Carbon Triple Bond (-?B?C-): Some Theoretical Predictions", Chem. Phys. Lett. 165, 250 (1990).
  • 456. R. S. Grev, B. J. DeLeeuw, and H. F. Schaefer, "Germanium-Germanium Multiple Bonds: The Singlet Electronic Ground State of Ge2H2", Chem. Phys. Lett. 165, 257 (1990).
  • 457. H. Koch, H. J. Aa. Jensen, P. Jorgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, "Coupled Cluster Energy Derivatives. Analytic Hessian for the Closed-Shell Coupled Cluster Singles and Doubles Wave Function: Theory and Applications", J. Chem. Phys. 92, 4924 (1990).
  • 458. C. Liang, T. P. Hamilton, and H. F. Schaefer, "Classical and non-Classical Forms of the Vinyl Cation: A Coupled Cluster Study", J. Chem. Phys. 92, 3653 (1990).
  • 459. Y. Yamaguchi, Y. Xie, R. S. Grev, and H. F. Schaefer, "What is the Lowest Energy Structure of the NS2 Molecule?", J. Chem. Phys. 92, 3683 (1990).
  • 460. T. P. Hamilton and H. F. Schaefer, "The Triphosphorus Anion (P3-): A Near Degeneracy Between Equilateral Triplet and Linear Singlet Electronic States", Chem. Phys. Lett. 166, 303 (1990).
  • 461. T. L. Allen, A. C. Scheiner, and H. F. Schaefer, "Theoretical Studies of Borylphosphine, Its Conjugate Base, and the Lithium Salt of its Conjugate Base. The Use of Orbital Kinetic Energies to Determine the Origin of the Driving Force for Changes in Molecular Geometry", Inorg. Chem. 29, 1930 (1990).
  • 462. J. Breidung, W. Schneider, W. Thiel, and H. F. Schaefer, "The Anharmonic Force Fields of PH3, PHF2, PF3, PH5, and H3PO", J. Mol. Spectrosc. 140, 226 (1990).
  • 463. B. T. Colegrove and H. F. Schaefer, "Disilyne (Si2H2) Revisited", J. Phys. Chem. 94, 5593 (1990).
  • 464. G. E. Scuseria and H. F. Schaefer, "The Concerted Unimolecular Triple Dissociation of s-Tetrazine: Transition State Structural Optimizations Using Configuration Interaction and Coupled Cluster Methods", J. Phys. Chem. 94, 5552 (1990).
  • 465. R. D. Davy and H. F. Schaefer, "The Structures and Vibrational Frequencies of the NNO Analogs NPO and PNO and their Protonated Forms", J. Chem. Phys. 92, 5417 (1990).
  • 466. K. M. Dunn, G. E. Scuseria, and H. F. Schaefer, "The Infrared Spectrum of Cyclotetraoxygen, O4: A Theoretical Investigation Employing the Single and Double Excitation Coupled Cluster (CCSD) Method", J. Chem. Phys. 92, 6077 (1990).
  • 467. Y. Xie and H. F. Schaefer, "Bond Distance Inversion in the Equilibrium Geometry of the Coupled Tricyclo [3.1.0.02,6] Hexyl Molecule C12H14. A Puzzling Problem in Molecular Structure", Chem. Phys. Lett. 168, 249 (1990).
  • 468. W. D. Allen, Y. Yamaguchi, A. G. Csaszar, D. A. Clabo, R. B. Remington, and H. F. Schaefer, "A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent Field Higher Derivative Methods. Linear Polyatomic Molecules", Chem. Phys. 145, 427 (1990).
  • 469. Y. Xie and H. F. Schaefer, "Aluminirene (HAlC2H2) and Aluminirane (HAlC2H4): The Aluminum Substituted Counterparts of Cyclopropene and Cyclopropane", J. Am. Chem. Soc. 112, 5393 (1990).
  • 470. C. Liang and H. F. Schaefer, "Electronic Structures of Linear C4, C6, C8, and C10 Carbon Clusters and a Symmetry Breaking Phenomenon", Chem. Phys. Lett. 169, 150 (1990).
  • 471. T. L. Allen, A. C. Scheiner, and H. F. Schaefer, "Theoretical Studies of Diphosphene and Diphosphinylidene. 2. Some Unusual Features of the Radical Cations and Anions", J. Phys. Chem. 94, 7780 (1990).
  • 472. M. M. Gallo and H. F. Schaefer, "The Infrared Spectrum of Difluorovinylidene, F2C=C:", J. Chem. Phys. 93, 865 (1990).
  • 473. R. S. Grev, I. L. Alberts, and H. F. Schaefer, "C3+ Is Bent", J. Phys. Chem. 94, 3379 (1990).
  • 474. N. C. Handy and H. F. Schaefer, "Forty Years of Quantum Chemistry", John A. Pople Special Issue, J. Phys. Chem. 94, 5417 (1990).
  • 475. C. Meredith, R. D. Davy, and H. F. Schaefer, "Seven Isomers of Protonated Nitrosyl Fluoride", J. Chem. Phys. 93, 1215 (1990).
  • 476. Y. Xie and H. F. Schaefer, "The Silaformyl Radical HSiO and its SiOH Isomer", J. Chem. Phys. 93, 1196 (1990).
  • 477. S. Jin and H. F. Schaefer, "The NaSO -> NaOS Potential Energy Hypersurface", J. Chem. Phys. 93, 1799 (1990).
  • 478. S. Jin, Y. Xie, and H. F. Schaefer, "The Characterization of Simple Organoaluminum Fragments: AlCH, AlCH2, and AlCH3", Chem. Phys. Lett. 170, 301 (1990).
  • 479. M. Shen, Y. Xie, H. F. Schaefer, and C. Deakyne, "Hydrogen Bonding Between the Nitrate Anion (Conventional and Peroxy Forms) and the Water Molecule", J. Chem. Phys. 93, 3379 (1990).
  • 480. T. P. Hamilton and H. F. Schaefer, "The Structure and Energetics of C2H4Br+: Ethylenebromonium Ion vs. Bromoethyl Cations", J. Am. Chem. Soc. 112, 8260 (1990).
  • 481. I. L. Alberts, R. S. Grev, and H. F. Schaefer, "Geometrical Structures and Vibrational Frequencies of the Energetically Low-lying Isomers of SiC3", J. Chem. Phys. 93, 5046 (1990).
  • 482. J. D. Goddard and H. F. Schaefer, "Formyl Fluoride Photodissociation: Potential Energy Surface Features of Singlet HFCO", J. Chem. Phys. 93, 4907 (1990).
  • 483. C. L. Collins, R. D. Davy, and H. F. Schaefer, "Cyclopentadienylidene in Interstellar Space?", Chem. Phys. Lett. 171, 259 (1990).
  • 484. Y. Yamaguchi, Y. Xie, I. L. Alberts, R. S. Grev, and H. F. Schaefer, "The Electronic Spectra of SNS. Low-Lying Doublet States", J. Chem. Phys. 93, 5053 (1990).
  • 485. Y. Yamaguchi, I. L. Alberts, J. D. Goddard, and H. F. Schaefer, "Use of the Molecular Orbital Hessian for Self-Consistent-Field (SCF) Wavefunctions", Chem. Phys. 147, 309 (1990).
  • 486. G. E. Quelch, C. J. Marsden, and H. F. Schaefer, "Resolution of a Long-Standing Problem in Elemental Sulfur Chemistry: A Theoretical Study of Tetra-Sulfur", J. Am. Chem. Soc. 112, 8719 (1990).
  • 487. B. T. Colegrove and H. F. Schaefer, "Protonated Disilyne, Si2H3+: Molecular Structures, Vibrational Frequencies and Infrared Intensities", J. Chem. Phys. 93, 7230 (1990).
  • 488. M. M. Gallo, T. P. Hamilton, and H. F. Schaefer, "Vinylidene ? The Final Chapter?", J. Am. Chem. Soc. 112, 8714 (1990).
  • 489. J. R. Thomas, G. E. Quelch, and H. F. Schaefer, "The Unknown Unsubstituted Tetrazines: 1,2,3,4-Tetrazine and 1,2,3,5-Tetrazine", J. Org. Chem. 56, 539 (1991).
  • 490. R. S. Grev, H. F. Schaefer, and K. M. Baines, "Germasilene, H2Ge = SiH2, and its Isomers Silylgermylene and Germylsilylene: Bond Dissociation Energies, π Bond Energies, and Predictions of Isomeric Stability,", J. Am. Chem. Soc. 112, 9458 (1990).
  • 491. C. P. Blahous, B. F. Yates, and H. F. Schaefer, "Symmetry-Breaking in the NO2 σ-Radical: Construction of the 2A1 and 2B2 States with Cs Symmetry CASSCF Wavefunctions", J. Chem. Phys. 93, 8105 (1990).
  • 492. M. Shen, Y. Xie, and H. F. Schaefer, "The Silyl Anion (SiH3-): Harmonic Vibrational Frequencies and Infrared Intensities Predicted at the SCF, CISD, and CCSD Levels of Theory with Substantial Basis Sets", J. Chem. Phys. 93, 8098 (1990).
  • 493. C. Liang and H. F. Schaefer, "Carbon Clusters: The Structure of C10 Studied with Configuration Interaction Methods", J. Chem. Phys. 93, 8844 (1990).
  • 494. B. F. Yates, Y. Yamaguchi, and H. F. Schaefer, "The Dissociation Mechanism of Triplet Formaldehyde", J. Chem. Phys. 93, 8798 (1990).
  • 495. C. Meredith, R. D. Davy, G. E. Quelch, and H. F. Schaefer, "Peroxy and Cyclic Isomers of NO2 and NO2-", J. Chem. Phys. 94, 1317 (1991).
  • 496. G. E. Scuseria and H. F. Schaefer, "Diatomic Chromium (Cr2): Application of the Coupled Cluster Method Including All Single and Double Excitations (CCSD)", Chem. Phys. Lett. 174, 501 (1990).
  • 497. T. P. Hamilton and H. F. Schaefer, "New Variations in Two-Electron Integral Evaluation in the Context of Direct SCF Procedures", Chem. Phys. 150, 163 (1991).
  • 498. N. A. Burton, G. E. Quelch, M. M. Gallo, and H. F. Schaefer, "Cyclopentadienylidenecarbene - A Stable Isomer of o-Benzyne?", J. Am. Chem. Soc. 113, 764 (1991).
  • 499. Y. Yamaguchi, I. L. Alberts, Y. Xie, and H. F. Schaefer, "The Electronic Spectrum of NS2: Low-Lying Quartet States", J. Chem. Phys. 94, 1277 (1991).
  • 500. K. S. Kim, H. S. Kim, and J. H. Jang, "Hydrogen Bonding Between the Water Molecule and the Hydroxyl Radical (H2O•OH): The 2A'' 2A' Minima", J. Chem. Phys. 94, 2057 (1991).
  • 501. S.-J. Kim, T. P. Hamilton, and H. F. Schaefer, "Structure and Energetics of the Lowest 1A1 and 1B1 States of Dichlorocarbene", J. Chem. Phys. 94, 2063 (1991).
  • 502. C. Meredith, G. E. Quelch, and H. F. Schaefer, "Open-Chain and Cyclic Protonated Ozone: The Ground State Potential Energy Hypersurface", J. Am. Chem. Soc. 113, 1186 (1991).
  • 503. C. L. Janssen and H. F. Schaefer, "The Automated Solution of Second Quantization Equations with Applications to the Coupled Cluster Approach", Theor. Chim. Acta 79, 1 (1991).
  • 504. B. J. Duke, C. Liang, and H. F. Schaefer, "Properties of Small Group IIIA Hydrides Including the Cyclic and Pentacoordinate Structures of Trialane (Al3H9) and Trigallane (Ga3H9): Can Dialane Be Isolated?", J. Am. Chem. Soc. 113, 2884 (1991).
  • 505. B. T. Colegrove and H. F. Schaefer, "Trans -Dimethyldisilyne (Si2(CH3)2): An Achievable Synthetic Target", J. Am. Chem. Soc. 113, 1557 (1991).
  • 506. E. T. Seidl and H. F. Schaefer, "A New Configuration of 12-Crown-4", J. Phys. Chem 95, 3589 (1991).
  • 507. E. T. Seidl and H. F. Schaefer, "Faced Fused Dicubane (C12H8) and its Dicubene Isomer: Achievable Synthetic Targets?", J. Am. Chem. Soc. 113, 1915 (1991).
  • 508. R. D. Davy and H. F. Schaefer, "Dinitrogen Sulfide (N2S) and Its Protonated Isomers", J. Am. Chem. Soc. 113, 1917 (1991).
  • 509. B. J. Duke and H. F. Schaefer, "Arachno-2-Gallatetraborane(10), H2GaB3H8: An Ab Initio Molecular Quantum Mechanical Study", Chem. Commun. 0, 123 (1991).
  • 510. M. Shen, Y. Xie, H. F. Schaefer, and C. A. Deakyne, "The H2O2-NO2- and H2NO4- Isomers of the Nitrate Anion-Water Complex", Chem. Phys. 151, 187 (1991).
  • 511. C. Liang, Y. Xie, H. F. Schaefer, K. S. Kim, and H. S. Kim, "The Vibrational Spectra of Butatriene (C4H4) and Pentatetraene (C5H4): Is Pentatetraene Bent?", J. Am. Chem. Soc. 113, 2452 (1991).
  • 512. Y. Xie, H. F. Schaefer, and J. S. Thrasher, "The Conjunction of Aromaticity and Hypervalency: The C5H5SF3 Molecule 1,1,1-Trifluorothiabenzene", G. G. Hall - C. C. J. Roothaan Special Issue, J. Mol. Struct. 234, 247 (1991).
  • 513. G. Vacek, B. T. Colegrove, and H. F. Schaefer, "Does Oxirene Exist? A Theoretical Inquiry Involving the Coupled-Cluster Method", Chem. Phys. Lett. 177, 468 (1991).
  • 514. A. C. Scheiner and H. F. Schaefer, "Benzyne: Higher Level Theoretical Evidence for the Weak Triple Bond", Chem. Phys. Lett. 177, 471 (1991).
  • 515. R. D. Davy, Y. Xie, and H. F. Schaefer, "Phosphoryl Nitride Isomeric Dimers, Trimers, and Tetramers: (NPO)x (x= 2 - 4)", J. Am. Chem. Soc. 113, 4136 (1991).
  • 516. R. D. Davy, Y. Xie, and H. F. Schaefer, "Stabilization of Three-Membered Rings by Protonation. The Cyclic Global Minimum of HP2O+, the Protonated Phosphorus Analogue of Nitrous Oxide", J. Am. Chem. Soc. 113, 3697 (1991).
  • 517. G. Vacek, B. T. Colegrove, and H. F. Schaefer, "The Infrared Spectrum of Silacyclopropenylidene", J. Am. Chem. Soc. 113, 3192 (1991).
  • 518. J. E. Fowler, I. L. Alberts, and H. F. Schaefer, "Mechanistic Study of the Electrocyclic Ring-Opening Reaction of Thiirane", J. Am. Chem. Soc. 113, 4768 (1991).
  • 519. Y. Xie and H. F. Schaefer, "Hexalithiobenzene: A D6h Equilibrium Geometry with Six Lithium Atoms in Bridging Positions", Chem. Phys. Lett. 179, 563 (1991).
  • 520. M. Shen, Y. Xie, Y. Yamaguchi, and H. F. Schaefer, "The Silyl Anion (SiH2-): Cubic/Quartic Force Field and Anharmonic Contributions to the Fundamental Vibrational Frequencies", J. Chem. Phys. 94, 8112 (1991).
  • 521. T. P. Hamilton and H. F. Schaefer, "The Prototypical Zinc Carbene and Zinc Carbyne Molecules ZnCH2 and HZnCH: Triplet Electronic Ground States", Chem. Commun. 0, 621 (1991).
  • 522. T. P. Hamilton and H. F. Schaefer, "Do the Vinyl Isomers of C2H2Cl+ and C2H2Br+ Exist?", J. Am. Chem. Soc. 113, 7147 (1991).
  • 523. E. T. Seidl and H. F. Schaefer, "Theoretical Investigation of the Dimerization of Ketene: Does the 2S + 2A Cycloaddition Reaction Exist?", J. Am. Chem. Soc. 113, 5195 (1991).
  • 524. S. Jin, B. T. Colegrove, and H. F. Schaefer, "Multiple Bonding in Perfluorodiphosphene (FPPF) and Perfluorodiphosphinylidene (PPF2)", Inorg. Chem. 30, 2969 (1991).
  • 525. R. S. Grev, H. F. Schaefer, and P. P. Gaspar, "In Search of Triplet Silylenes", J. Am. Chem. Soc. 113, 5638 (1991).
  • 526. M. J. van der Woerd, K. Lammertsma, B. J. Duke, and H. F. Schaefer, "Simple Mixed Hydrides of Boron, Aluminum, and Gallium: AlBH6, AlGaH6, and BGaH6", J. Chem. Phys. 95, 1160 (1991).
  • 527. S. Q. Jin, Y. Xie, and H. F. Schaefer, "The Description of Elementary Organoaluminum Fragments: AlCHx (x= 1,2,3)", J. Chem. Phys. 95, 1834 (1991).
  • 528. C. J. Marsden, B. J. Smith, J. A. Pople, H. F. Schaefer, and L. Radom, "Characterization of the Bifurcated Structure of the Water Dimer", J. Chem. Phys. 95, 1825 (1991).
  • 529. Y. Xie, H. F. Schaefer, P. Aped, K. Chen, and N. L. Allinger, "The Structure of the Bitetrahedryl Molecule - A Major Shift Due to Electron Correlation. Effects of Carbonyl Substituents, Implications for the Structure of Coupled Tricyclo [3.1.0.02,6] Hexyl, and Extension to Cubylcubane", Enrico Clementi Soecial Issue, Int. J. Quant. Chem. 42, 953 (1992).
  • 530. R. S. Grev, C. L. Janssen, and H. F. Schaefer, "Concerning Zero-Point Vibrational Energy Corrections to Electronic Energies", J. Chem. Phys. 95, 5128 (1991).
  • 531. B. J. Duke, T. P. Hamilton, and H. F. Schaefer, "Chlorogallanes (GaClH2, GaCl2H, and GaCl3) and their Dimer Isomers", Inorg. Chem. 30, 4225 (1991).
  • 532. N. A. Burton, Y. Yamaguchi, I. L. Alberts, and H. F. Schaefer, "Interpretation of Excited State Hartree-Fock Analytic Derivative Anomalies for NO2 and HCO2 Using the Molecular Orbital Hessian", J. Chem. Phys. 95, 7466 (1991).
  • 533. Y. Yamaguchi, H. F. Schaefer, and J. E. Baldwin, "Reappraisal of the Disrotatory Transition State for the Ring Opening of Cyclopropane", Chem. Phys. Lett. 185, 143 (1991).
  • 534. D. A. Horner, W. D. Allen, A. G. Csaszar, and H. F. Schaefer, "Sodium Superoxide Radical: X~ 2A2 and à 2B2 Potential Energy Surfaces", Chem. Phys. Lett. 186, 346 (1991).
  • 535. E. T. Seidl and H. F. Schaefer, "Molecular Structure of Diketene: A Discrepancy Between Theory and Experiments?", J. Phys. Chem. 96, 657 (1992).
  • 536. M. Shen, H. F. Schaefer, C. Liang, J.-H. Lii, N. L. Allinger, and P. R. Schleyer, "Finite Td Symmetry Models for Diamond: From Adamantane to Superadamantane (C35H36)", J. Am. Chem. Soc. 114, 497 (1992).
  • 537. H. A. Carlson, G. E. Quelch, and H. F. Schaefer, "How 'Stable' is Cyclobutyne? The Activation Energy for the Unimolecular Rearrangement to Butatriene", J. Am. Chem. Soc. 114, 5344 (1992).
  • 538. J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, "The Decarboxylation and Dehydration Reactions of Monomeric Formic Acid", J. Chem. Phys. 96, 1158 (1992).
  • 539. B. J. DeLeeuw, R. S. Grev, and H. F. Schaefer, "A Comparison and Contrast of Selected Saturated and Unsaturated Hydrides of Group 14 Elements: C2H6, Si2H6, Ge2H6, and C2H2, Si2H2, Ge2J. Chem. Ed. 69, 441 (1992).
  • 540. C. Meredith, G. E. Quelch, and H. F. Schaefer, "Investigation of XNO and XON (where X=Cl or Br) and Their Protonated Isomers", J. Chem. Phys. 96, 480 (1992).
  • 541. E. T. Seidl and H. F. Schaefer, "Is There a Transition State for the Unimolecular Dissociation of Cyclotetraoxygen(O4)?", J. Chem. Phys. 96, 1176 (1992).
  • 542. T. P. Hamilton and H. F. Schaefer, "The Use of Special Coordinate Axes in Direct and Semi-Direct Implementations of Second Order Perturbation Theory, Including the Derivation of a Horizontal Recurrence Relation", Sigeru Huzinaga Special Issue, Can. J. Chem. 70, 416 (1992).
  • 543. T. D. Crawford, N. A. Burton, and H. F. Schaefer, "Monofluorinated Hydrogen Sulfide (HFS): A Definitive Theoretical Prediction of the Infrared Spectrum", J. Chem. Phys. 96, 2044 (1992).
  • 544. D. A. Horner, R. S. Grev, and H. F. Schaefer, "Three-Membered Rings of Carbon, Silicon, and Germanium: An Analysis of Thermodynamic Stability to Fragmentation", J. Am. Chem. Soc. 114, 2093 (1992).
  • 545. M. Shen and H. F. Schaefer, "The Known and Unknown Group 13 Hydride Molecules M2H6: Diborane (6), Dialane (6), and Digallane (6)", J. Chem. Phys. 96, 2868 (1992).
  • 546. Y. Xie and H. F. Schaefer, "Naked Organosulfur Clusters: The Infrared Spectrum of the C2S Molecule", J. Chem. Phys. 96, 3714 (1992).
  • 547. I. M. B. Nielsen, C. L. Janssen, N. A. Burton, and H. F. Schaefer, "(1,2)-Hydrogen Shift in Monovalent Carbon Compounds: The Methylcarbyne-Vinyl Radical Isomerization", J. Phys. Chem. 96, 2490 (1992).
  • 548. Y. Xie, H. F. Schaefer, J. H. Jang, B. J. Mhin, H. S. Kim, C. W. Yoon, and K. S. Kim, "Sulfur Clusters: Structure, Infrared, and Raman Spectra of Cyclo-S6 and Comparison with the Hypothetical Cyclo-O6 Molecule", Mol. Phys. 76, 537 (1992).
  • 549. S.-J. Kim, T. P. Hamilton, and H. F. Schaefer, "Phenylnitrene: Energetics, Vibrational Frequencies, and Molecular Structures", J. Am. Chem. Soc. 114, 5349 (1992).
  • 550. M. Shen and H. F. Schaefer, "The Fundamental Vibrational Frequencies of the Silyl Anion (SiH3- )", Mol. Phys. 76, 467 (1992).
  • 551. E. T. Seidl and H. F. Schaefer, "Equilibrium Geometry of the HCCN Triplet Ground State: Carbene or Allene? An Open-Shell Coupled Cluster Study Including Connected Triple Excitations", J. Chem. Phys. 96, 4449 (1992).
  • 552. M. M. Gallo and H. F. Schaefer, "Methylcarbene: The Singlet-Triplet Energy Separation", J. Phys. Chem. 96, 1515 (1992).
  • 553. C.-H. Hu, M. Shen, and H. F. Schaefer, "Toward the Infrared Spectroscopic Observation of SiH5+ : The Silanium Ion", Chem. Phys. Lett. 190, 543 (1992).
  • 554. C. M. B. Marsh, T. P. Hamilton, Y. Xie, and H. F. Schaefer, "Ammonia Alane", J. Chem. Phys. 96, 5310 (1992).
  • 555. E. T. Seidl, R. S. Grev, and H. F. Schaefer, "Mechanistic, Structural, and Vibrational Aspects of the Dimerization of Silaethylene", J. Am. Chem. Soc. 114, 3643 (1992).
  • 556. C. D. Sherrill, E. T. Seidl, and H. F. Schaefer, "Closs's Diradical: Some Surprises on the Potential Energy Hypersurface", J. Phys. Chem. 96, 3712 (1992).
  • 557. J. R. Thomas, G. E. Quelch, E. T. Seidl, and H. F. Schaefer, "The Titane Molecule (TiH4): Equilibrium Geometry, Infrared and Raman Spectra of the First Spectrosopically Characterized Transition Metal Tetrahydride", J. Chem. Phys. 96, 6857 (1992).
  • 558. R. S. Grev and H. F. Schaefer, "Natural Orbitals From Single and Double Excitation Configuration Interaction Wave Functions: Their Use in Second-Order Configuration Interaction and Wave Functions Incorporating Limited Triple and Quadruple Excitations", J. Chem. Phys. 96, 6850 (1992).
  • 559. A. C. Scheiner and H. F. Schaefer, "Cyclopentadienylideneketene: Theoretical Consideration of An Infrared Spectrum Frequently Mistaken for Benzyne", J. Am. Chem. Soc. 114, 4758 (1992).
  • 560. B. Ma, Y. Xie, and H. F. Schaefer, "Tetraethynylethylene, A Molecule with Four Very Short C-C Single Bonds. Interpretation of the Infrared Spectrum", Chem. Phys. Lett. 191, 521 (1992).
  • 561. M. Shen, H. F. Schaefer, and H. Partridge, "The Remarkable Enneahydridorhenate Dianion: ReH92-", Mol. Phys. 76, 995 (1992).
  • 562. H. F. Schaefer, "Quantum Chemistry, Encyclopedia of Science and Technolgy, 7th ed. (McGraw-Hill, New York, 1992). Pages 587-591",
  • 563. I. S. Ignatyev and H. F. Schaefer, "Difluorosulfurane (SF2H2): A Molecule Identified in the Laboratory?", J. Phys. Chem. 96, 6247 (1992).
  • 564. C. J. Marsden, G. E. Quelch, and H. F. Schaefer, "The S32+ Dication: The First 16-Valence-Electron Triatomic with an Equilateral Triangle Triplet Ground State?", J. Am. Chem. Soc. 114, 6802 (1992).
  • 565. I. S. Ignatyev and H. F. Schaefer, "Diazasilene (SiNN). A Comparison of Coupled Cluster Methods With Experiment and Local Density Functional Methods", J. Phys. Chem. 96, 7632 (1992).
  • 566. M. P. McGrath, L. Radom, and H. F. Schaefer, "Bowlane: Towards Planar Tetracoordinate Carbon", J. Org. Chem. 57, 4847 (1992).
  • 567. G. E. Quelch, M. M. Gallo, and H. F. Schaefer, "Aspects of the Reaction Mechanism of Ethane Combustion. Conformations of the Ethylperoxy Radical", J. Am. Chem. Soc. 114, 8239 (1992).
  • 568. E. E. Bolton, B. J. DeLeeuw, J. E. Fowler, R. S. Grev, and H. F. Schaefer, "The Silcon-Carbon Symmetric Stretching Fundamental ν1of Si2C: Nonintuitive Theoretical Behavior", J. Chem. Phys. 97, 5586 (1992).
  • 569. C. L. Collins, C. Meredith, Y. Yamaguchi, and H. F. Schaefer, "Advancing the Search for Cyclopropenylidene Carbene, The Exocyclic Ring Isomer of Diacetylene", J. Am. Chem. Soc. 114, 8694 (1992).
  • 570. R. S. Grev and H. F. Schaefer, "The Remarkable Monobridged Structure of Si2H2", J. Chem. Phys. 97, 7990 (1992).
  • 571. O. G. Parchment, I. H. Hillier, D. V. S. Green, N. A. Burton, J. Morley, and H. F. Schaefer, "A Theoretical Study, Using Ab Initio Methods, of Tautomerism in 3-Amino-1,2,4,-Triazole in Gas Phase and in Aqueous Solution", J. Chem. Soc. Perk. T. 2 , 1681 (1992).
  • 572. A. A. Bliznyuk, M. Shen, and H. F. Schaefer, "The Dodecahedral N20 Molecule: Some Theoretical Predictions", Chem. Phys. Lett. 198, 249 (1992).
  • 573. C. Meredith, T. P. Hamilton, and H. F. Schaefer, "Oxywater (Water Oxide): New Evidence for the Existence of a Structural Isomer of Hydrogen Peroxide", J. Phys. Chem. 96, 9250 (1992).
  • 574. R. S. Grev and H. F. Schaefer, "Thermochemistry of CHn, SiHn (n = 0 - 4) and the Cations SiH+, SiH2+ , and SiH3+ : A Converged Quantum Mechanical Approach", J. Chem. Phys. 97, 8389 (1992).
  • 575. J. R. Thomas, B. J. DeLeeuw, G. Vacek, and H. F. Schaefer, "A Systematic Theoretical Study of the Harmonic Vibrational Frequencies of Polyatomic Molecules: The Single, Double, and Perturbative Triple Excitation Coupled Cluster [CCSD(T)] Method", J. Chem. Phys. 98, 1336 (1993).
  • 576. Y. Yamaguchi, G. Vacek, and H. F. Schaefer, "Low-Lying Triplet Electronic States of Acetylene: Cis 3B2 and 3A2, Trans 3Bu and 3Au", Per-Olov Lowdin Special Issue, Theo. Chim. Acta 86, 97 (1993).
  • 577. R. C. Raffenetti, K. Ruedenberg, C. L. Janssen, and H. F. Schaefer, "Efficient Use of Jacobi Rotations For Orbital Optimization and Localization", Theor. Chim. Acta 86, 149 (1993).
  • 578. R. S. Grev and H. F. Schaefer, "Rearrangement Barriers in Doubly Bonded Germanium Compounds", Organometallics 11, 3489 (1992).
  • 579. M. Shen, H. F. Schaefer, and H. Partridge, "Tungsten Hexahydride (WH6). An Equilibrium Geometry Far From Octahedral", J. Chem. Phys. 98, 508 (1993).
  • 580. J. G. G. Simon, A. Schweig, Y. Xie, and H. F. Schaefer, "The UV/VIS and IR Absorption Spectra of Benzocyclopropenone in Solid Argon at 12 K", Chem. Phys. Lett. 200, 631 (1992).
  • 581. C. L. Collins, Y. Yamaguchi, and H. F. Schaefer, "The Bending Frequency δNS of Dinitrogen Sulfide (N2S): A Theoretical Analysis Demonstrating the Importance of Coriolis Coupling Terms", J. Chem. Phys. 98, 4777 (1993).
  • 582. B. Ma, Y. Xie, M. Shen, and H. F. Schaefer, "PO3-•(H2O)n Clusters. Molecular Anion Structures, Energetics and Vibrational Frequencies", J. Am. Chem. Soc. 115, 1943 (1993).
  • 583. M. S. Gordon, Y. Xie, Y. Yamaguchi, R. S. Grev, and H. F. Schaefer, "The Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylyne Plus Hydrogen Reaction SiH + H2", J. Am. Chem. Soc. 115, 1503 (1993).
  • 584. B. J. DeLeeuw, J. T. Fermann, Y. Xie, and H. F. Schaefer, "Substitution Effects on the Properties of Unsaturated Carbenes: Fluorovinylidene (HFC=C:)", J. Am. Chem. Soc. 155, 1039 (1993).
  • 585. D. J. Tozer, N. C. Handy, R. D. Amos, J. A. Pople, R. H. Nobes, Y. Xie, and H. F. Schaefer, "Theory and Applications of Spin-Restricted Open-Shell Møller-Plesset Theory", Mol. Phys. 79, 777 (1993).
  • 586. M. Buhl and H. F. Schaefer, "Theoretical Characterization of the Transition Structure for a SN2 Reaction at Neutral Nitrogen", J. Am. Chem. Soc. 115, 364 (1993).
  • 587. G. Vacek, J. R. Thomas, B. J. DeLeeuw, Y. Yamaguchi, and H. F. Schaefer, "Isomerization Reactions on the Lowest Potential Energy Hypersurface of Triplet Vinylidene and Triplet Acetylene", J. Chem. Phys. 98, 4766 (1993).
  • 588. M. Shen, C. Liang, and H. F. Schaefer, "The Tetramer of Borane and Its Heavier Valence-Isoelectronic Analogs: M4H12 with M = B, Al, and Ga", Chem. Phys. 171, 325 (1993).
  • 589. Z. Palagyi, R. S. Grev, and H. F. Schaefer, "Striking Similarities Between Elementary Silicon and Aluminum Componds: Monobridged, Dibridged, Trans-Bent, and Vinylidene Isomers of Al2H2", J. Am. Chem. Soc. 115, 1936 (1993).
  • 590. S.-J. Kim, T. P. Hamilton, and H. F. Schaefer, "Methylphosphinidene (CH3P) and its Rearrangement to Phosphaethylene (CH2PH): Toward the Observation of Ground State Triplet CH3P", J. Phys. Chem. 97, 1872 (1993).
  • 591. C.-H. Hu, M. Shen, and H. F. Schaefer, "Glycine Conformational Analysis", J. Am. Chem. Soc. 115, 2923 (1993).
  • 592. M. Shen, I. S. Ignatyev, Y. Xie, and H. F. Schaefer, "[7]Circulene: A Remarkably Floppy Polycyclic Aromatic C28H14 Isomer", J. Phys. Chem. 97, 3212 (1993).
  • 593. Z. Palagyi, H. F. Schaefer, and E. Kapuy, "Ga2H2: Planar Dibridged, Vinylidene-Like, Monobridged, and Trans Equilibrium Geometries", Chem. Phys. Lett. 203, 195 (1993).
  • 594. J. M. Galbraith, G. Vacek, and H. F. Schaefer, "ClF2: Structure and Infrared Spectra of a Weakly Bound Triatomic Molecule", J. Chem. Phys. 98, 8051 (1993).
  • 595. T. P. Hamilton, Y. Xie, and H. F. Schaefer, "HP4- : The Monoconjugate Base from Tetraphosphabicyclobutane. Evidence for an Exo Ground State Conformation in the Gas Phase", Chem. Phys. Lett. 208, 106 (1993).
  • 596. J. E. Fowler, T. P. Hamilton, and H. F. Schaefer, "The Nearly Octahedral Hexamethylsulfur and Hexamethylselenium Molecules: Lighter Counterparts to the Recently Synthesized Hexamethyltellurium", J. Am. Chem. Soc. 115, 4155 (1993).
  • 597. J. K. Lundberg, R. W. Field, C. D. Sherrill, E. T. Seidl, Y. Xie, and H. F. Schaefer, "Acetylene: Synergy Between Theory and Experiment", J. Chem. Phys. 98, 8384 (1993).
  • 598. G. Vacek, B. J. DeLeeuw, and H. F. Schaefer, "The X~ AlOH - X~ HAlO Isomerization Potential Energy Hypersurface", J. Chem. Phys. 98, 8704 (1993).
  • 599. Y. Yamaguchi, R. B. Remington, J. F. Gaw, H. F. Schaefer, and G. Frenking, "Use of Canonical Orbital Energy Derivatives for Closed-Shell Self-Consistent-Field (SCF) Wavefunctions", J. Chem. Phys. 98, 8749 (1993).
  • 600. Y. Xie and H. F. Schaefer, "Hydrogen Bonding Between the Water Molecule and the Hydroxyl Radical (H2O•OH): The Global Minimum", J. Chem. Phys. 98, 8829 (1993).
  • 601. Y. Yamaguchi, H. F. Schaefer, and I. L. Alberts, "A Mechanistic Study of the Ring Opening Reaction of Singlet Oxirane", J. Am. Chem. Soc. 115, 5790 (1993).
  • 602. M. Buhl, H. F. Schaefer, P. R. Schleyer, and R. Boese, "On the B-O Bond Length in Oxadiboriranes", Angew. Chem. Int. Ed. 32, 1154 (1993).
  • 603. J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamaguchi, and H. F. Schaefer, " The Balance Between Theoretical Method and Basis Set Quality: A Systematic Study of Equilibrium Geometries, Dipole Moments, Harmonic Vibrational Frequencies, and Infrared Intensities", J. Chem. Phys. 99, 403 (1993).
  • 604. A. A. Bliznyuk, H. F. Schaefer, and I. J. Amster, "Proton Affinities of Lysine and Histidine: A Theoretical Consideration of the Conflict Between Experimental Results from the Kinetic and Bracketing Methods", J. Am. Chem. Soc. 115, 5149 (1993).
  • 605. E. E. Bolton and H. F. Schaefer, "Nitromethylene (H-C-NO2): A Comparison of the Lowest Lying Triplet and Singlet States of a Highly Unconventional Carbene", J. Am. Chem. Soc. 115, 6207 (1993).
  • 607. Z. Palagyi, H. F. Schaefer, and E. Kapuy, "Ge2H2: A Molecule with a Low-Lying Monobridged Equilibrium Geometry", J. Am. Chem. Soc. 115, 6901 (1993).
  • 608. P. R. Schreiner, S.-J. Kim, H. F. Schaefer, and P. R. Schleyer, "CH5+ - The Never-Ending Story or the Final Word?", J. Chem. Phys. 99, 3716 (1993).
  • 609. C.-H. Hu, H. F. Schaefer, Z. Hou, and K. D. Bayes, "The Attractive Quartet Potential Energy Surface for the CH(a 4Σ-) + CO Reaction: A Role for the a 4A'' State of the Ketenyl Radical in Combustion?", J. Am. Chem. Soc. 115, 6904 (1993).
  • 610. J. M. Galbraith, G. Vacek, and H. F. Schaefer, "The Vibrational Frequencies of Borane (BH3): A Comparison of High Level Theoretical Results", Golden Volume, J. Mol. Struct. 300, 281 (1993).
  • 611. H. F. Schaefer, "Banish Quantum Mechanics from General Chemistry?", J. Chem. Ed. 70, 782 (1993).
  • 612. C.-H. Hu, M. Shen, and H. F. Schaefer, "Is Dodecahedral P20 Special?", Theor. Chim. Acta 88, 29 (1994).
  • 613. C.-H. Hu and H. F. Schaefer, "Cyanovinylidene: An Observable Unsaturated Carbene and a Possible Interstellar Molecule", J. Phys. Chem. 97, 10681 (1993).
  • 614. M. Buhl and H. F. Schaefer, "The SN2 Reaction of Neutral Nitrogen: Transition State Geometries and Intrinsic Barriers. An Ab Initio Study", J. Am. Chem. Soc. 115, 9143 (1993).
  • 616. P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Mechanisms of Electrophilic Substitutions of Aliphatic Hydrocarbons: CH4 + NO+", J. Am. Chem. Soc. 115, 9659 (1993).
  • 617. T. D. Crawford and H. F. Schaefer, "Rotational Constants for the C̃ 2A2 State of NO2", J. Chem. Phys. 99, 7926 (1993).
  • 618. C. Richards, C. Meredith, S.-J. Kim, G. E. Quelch, and H. F. Schaefer, "Is There a Potential Minimum Corresponding to Singlet Methylnitrene? A Study of the CH3N to CH2NH Rearrangement on the Lowest Singlet State Potential Energy Hypersurface", J. Chem. Phys. 100, 481 (1994).
  • 619. S.-J. Kim, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Structure and Dissociation Energy of the Weakly Bound Complex CH5+(H2)", J. Phys. Chem. 97, 12232 (1993).
  • 620. B. Ma, Y. Xie, M. Shen, P. R. Schleyer, and H. F. Schaefer, "Isomerization of PO3-•(H2O)n Clusters to H2PO4-•(H2O)n-1", J. Am. Chem. Soc. 115, 11169 (1993).
  • 621. H. F. Schaefer, "John A. Pople-Computational Chemistry Pioneer", Israel J. Chem. pages 241 and 355 33, 0 (1993).
  • 622. C. L. Collins, C.-H. Hu, Y. Yamaguchi, and H. F. Schaefer, "Ethynylvinylidene", John A. Pople Special Issue, Israel J. Chem. 33, 317 (1993).
  • 623. Y. Yamaguchi, R. B. Remington, J. F. Gaw, H. F. Schaefer, and G. Frenking, "Canonical Orbital Energy Derivative Studies of the C2H2 and H2CO Ground State Potential Energy Hypersurfaces", Chem. Phys. 180, 55 (1994).
  • 624. J. W. de M Carneiro, P. R. Schleyer, M. Saunders, R. B. Remington, H. F. Schaefer, A. Rauk, and T. S. Sorensen, "Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energetics", J. Am. Chem. Soc. 116, 3483 (1994).
  • 625. T. A. Ramelot, C.-H. Hu, J. E. Fowler, B. J. DeLeeuw, and H. F. Schaefer, "Carbonyl-Water Hydrogen Bonding: The H2CO-H2O Prototype", J. Chem. Phys. 100, 4347 (1994).
  • 626. B. F. Yates and H. F. Schaefer, "The Inversion Barrier in NF3+", J. Chem. Phys. 100, 4459 (1994).
  • 627. Y. Xie, H. F. Schaefer, G. Liang, and J. P. Bowen, "[10] Annulene: The Wealth of Energetically Low-Lying Structural Isomers of the Same (CH)10 Connectivity", J. Am. Chem. Soc. 116, 1442 (1994).
  • 628. Y. Yamaguchi, G. Vacek, J. R. Thomas, B. J. DeLeeuw, and H. F. Schaefer, "First and Second Energy Derivative Analyses of the Vinylidene and Acetylene Triplet State Potential Energy Surfaces", J. Chem. Phys. 100, 4969 (1994).
  • 629. Y. Yamaguchi, H. F. Schaefer, and G. Frenking, "First and Second Energy Derivative Analyses for Open-Shell Self-Consistent-Field (SCF) Wavefunctions", Mol. Phys. 82, 713 (1994).
  • 630. B. Ma, H. M. Sulzbach, Y. Xie, and H. F. Schaefer, "? Electron Delocalization and Compression in Acyclic Acetylenic Precursors to Multidimensional Carbon Networks: Comparison with Experiment for the Recently Synthesized Tris(trimethylsilyl) Substituted Tetraethynylmethane. Structures, Thermochemistry, In", J. Am. Chem. Soc. 116, 3529 (1994).
  • 631. J. T. Fermann, C. D. Sherrill, T. D. Crawford, and H. F. Schaefer, "Benchmark Studies of Electron Correlation in Six-Electron Systems", J. Chem. Phys. 100, 8132 (1994).
  • 632. B. Ma and H. F. Schaefer, "Toward the Observation of Silanone (H2SiO) and Hydroxysilylene (HSiOH) via Microwave Spectroscopy", J. Chem. Phys. 101, 2734 (1994).
  • 633. H. M. Sulzbach, P. R. Schleyer, and H. F. Schaefer, "The Interrelationship Between Conformation and Theoretical Chemical Shifts. Case Study on Glycine and Glycine Amide", J. Am. Chem. Soc. 116, 3967 (1994).
  • 634. B. Ma and H. F. Schaefer, "Singlet Methylcarbene: Equilibrium Geometry or Transition State?", J. Am. Chem. Soc. 116, 3539 (1994).
  • 635. C. D. Sherrill and H. F. Schaefer, "The A 1A'' State of Isocyanogen (CNCN)", J. Chem. Phys. 100, 8920 (1994).
  • 636. C. B. Kellogg, J. M. Galbraith, J. E. Fowler, and H. F. Schaefer, "Equilibrium Geometry of Isocyanomethylene (HCNC) and Comparison to the Troublesome Isomer Cyanomethylene (HCCN)", J. Chem. Phys. 101, 430 (1994).
  • 637. C.-H. Hu, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "Structure, Infrared Spectrum and Dissociation Energy of SiH7+", J. Phys. Chem. 98, 5040 (1994).
  • 638. C.-H. Hu and H. F. Schaefer, "Reaction Barrier for the Methyldiazenyl Radical Decomposition (CH3N2 -> CH3 + N2)", J. Chem. Phys. 101, 1289 (1994).
  • 639. G. E. Quelch, M. M. Gallo, M. Shen, Y. Xie, H. F. Schaefer, and D. Moncrief, "Aspects of the Reaction Mechanism of Ethane Combustion. Nature of the Intramolecular Hydrogen Transfer", J. Am. Chem. Soc. 116, 4953 (1994).
  • 640. P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "The Structures, Energies, Vibrational and Rotational Frequencies, and Dissociation Energy of GeH5+", J. Chem. Phys. 101, 2141 (1994).
  • 641. M. Shen and H. F. Schaefer, "Dodecahedral and Smaller Arsenic Clusters: Asn, n=2, 4, 12, 20", J. Chem. Phys. 101, 2261 (1994).
  • 642. Y. Yamaguchi, B. J. DeLeeuw, G. Vacek, C. A. Richards, and H. F. Schaefer, "Comparative Energy Derivative Analyses of the HBO-BOH and AlOH-HAlO Potential Energy Surfaces", J. Chem. Phys. 101, 3006 (1994).
  • 643. V. S. Mastryukov, H. F. Schaefer, and J. E. Boggs, "Self-Consistent Changes of Geometrical Parameters: Experiment and Theory", Acc. Chem. Res. 27, 242 (1994).
  • 644. Y. Xie, R. B. Remington, and H. F. Schaefer, "The Protonated Water Dimer: Extensive Theoretical Studies of H5O2+", J. Chem. Phys. 101, 4878 (1994).
  • 645. B. Ma, C. Meredith, and H. F. Schaefer, "Pyrophosphate Structures and Reactions: The Evaluation of Electrostatic Effects on the Pyrophosphates with and without Alkali Cations", J. Phys. Chem. 98, 8216 (1994).
  • 646. J. E. Baldwin, Y. Yamaguchi, and H. F. Schaefer, "Thermal Stereomutations of Cyclopropane and of Isotopically Labeled Cyclopropanes Assessed Through Ab Initio Computational Methods and Kinetic Isotope Effect Calculations", J. Phys. Chem. 98, 7513 (1994).
  • 647. P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "The Structure and Stability of BH5 ___ Does Correlation Make it a Stable Molecule? Qualitative Changes at High Levels of Theory", J. Chem. Phys. 101, 7625 (1994).
  • 648. J. E. Fowler, J. M. Galbraith, G. Vacek, and H. F. Schaefer, "Substituted Oxirenes (X2C2O, X=BH2, CH3, NH2, OH, F): Can They Be Made?", J. Am. Chem. Soc. 116, 9311 (1994).
  • 649. G. Vacek, J. M. Galbraith, Y. Yamaguchi, H. F. Schaefer, R. H. Nobes, A. P. Scott, and L. Radom, "Oxirene: To Be or Not To Be?", J. Phys. Chem. 98, 8660 (1994).
  • 650. J. E. Fowler and H. F. Schaefer, "The Tetramethyl Chalcogens (Me4S, Me4Se, Me4Te): Bonding and Structure", J. Am. Chem. Soc. 116, 9596 (1994).
  • 651. E. E. Bolton, H. F. Schaefer, W. D. Laidig, and P. R. Schleyer, "Singlet C2H2Li2: Acetylenic and 1,2-Dilithioethene Isomers. A Remarkably Congested Potential Energy Hypersurface for a Simple Organometallic System", J. Am. Chem. Soc. 116, 9602 (1994).
  • 652. A. P. Scott, R. H. Nobes, H. F. Schaefer, and L. Radom, "The Wolff Rearrangement: The Relevant Portion of the Oxirene-Ketene Potential Energy Hypersurface,", J. Am. Chem. Soc. 116, 10165 (1994).
  • 653. Y. Yamaguchi, C. A. Richards, and H. F. Schaefer, "High Level Ab Initio Study on the Ground State Potential Energy Hypersurface of the HCO+ - COH+ System", J. Chem. Phys. 101, 8945 (1994).
  • 654. M. Ponder, J. E. Fowler, and H. F. Schaefer, "Proposed Intermediates in the Tautomerization of Benzofurazan 1-Oxide", J. Org. Chem. 59, 6431 (1994).
  • 655. Y. Xie and H. F. Schaefer, "The Electron Affinity of CF", J. Chem. Phys. 101, 10191 (1994).
  • 656. H. F. Schaefer, J. R. Thomas, Y. Yamaguchi, B. J. DeJeeuw, and G. Vacek, "The Chemical Applicability of Standard Methods in Ab Initio Molecular Quantum Mechanics", in Modern Electronic Structure Theory, editor D. R. Yarkony (World Scientific Publishing, Singapore, 1995). Pages 3-54",
  • 657. G. Vacek, V. S. Mastryukov, and H. F. Schaefer, "Deviations from Idealized Geometry: An Ab Initio Investigation of (CH3)2 AX2 Molecules [A=Si, Ge; X=F, Cl]", J. Phys. Chem. 98, 11337 (1994).
  • 658. H. M. Sulzbach, P. R. Schleyer, and H. F. Schaefer, "Influence of the Non-Planarity of the Amide Moiety on Computed Chemical Shifts in Peptide Analogs. Is the Amide Nitrogen Pyramidal?", J. Am. Chem. Soc. 117, 2632 (1995).
  • 659. Y. Yamaguchi, B. J. DeLeeuw, C. A. Richards, and H. F. Schaefer, "Application of the Energy Derivative Analysis Method to the Cis Monobridged Equilibrium Structures Al2H2, Si2H2, Ga2H2, and Ge2H2 and the Comparable Stationary Points", J. Am. Chem. Soc. 116, 11922 (1994).
  • 660. P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Electrophilic Reactions of Aliphatic Hydrocarbons: Substitution and Cleavage of Ethane by NO+", J. Am. Chem. Soc. 117, 453 (1995).
  • 661. J. E. Fowler, H. F. Schaefer, and K. N. Raymond, "The S6 Point Group Conformers of the Hexamethyl - Chalcogens: Me6S, Me6Se, and Me6Te", Inorg. Chem. 35, 279 (1996).
  • 662. B. J. Duke, J. W. Gauld, and H. F. Schaefer, "The Structure of Hydridogallium and Hydridoaluminum Bis (Tetrahydroborates)", Chem. Phys. Lett. 230, 306 (1994).
  • 664. J. E. Fowler and H. F. Schaefer, "A Detailed Study of the Water Trimer Potential Energy Surface", J. Am. Chem. Soc. 117, 446 (1995).
  • 665. C. A. Richards, G. Vacek, B. J. DeLeeuw, Y. Yamaguchi, and H. F. Schaefer, "An Ab Initio Study on the Ground State HBO-BOH System", J. Chem. Phys. 102, 1280 (1995).
  • 666. P. F. Souter, L. Andrews, A. J. Downs, T. M. Greene, B. Ma, and H. F. Schaefer, "Observed and Calculated Raman Spectra of the Ga2H6 and Ga2D6 Molecules", J. Phys. Chem. 98, 12824 (1994).
  • 667. C. M. B. Marsh and H. F. Schaefer, "Trimethylamine Alane and its Dissociation Products", J. Phys. Chem. 99, 195 (1995).
  • 668. C. L. Collins, K. G. Dyall, and H. F. Schaefer, "Relativistic and Correlation Effects in CuH, AgH, and AuH: Comparison of Various Relativistic Methods", J. Chem. Phys. 102, 2024 (1995).
  • 669. T. D. Crawford, K. W. Springer, and H. F. Schaefer, "A Contribution to the Understanding of the Structure of Xenon Hexafluoride", J. Chem. Phys. 102, 3307 (1995).
  • 670. P. R. Schreiner, D. L. Severance, W. L. Jorgensen, P. R. Schleyer, and H. F. Schaefer, "The Energy Difference Between the Classical and the Nonclassical 2-Norbornyl Cation in Solution, A Combined Ab Initio - Monte Carlo Aqueous Solution Study", J. Am. Chem. Soc. 117, 2663 (1995).
  • 671. M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, "N8: A Structure Analogous to Pentalene and Other High Energy Density Minima", J. Phys. Chem. 99, 2324 (1995).
  • 672. C.-H. Hu and H. F. Schaefer, "The Mechanism of the Thermal Decomposition and the (n - π*) Excited States of Azomethane", J. Phys. Chem. 99, 7507 (1995).
  • 673. H. M. Sulzbach, P. R. Schleyer, H. Jiao, Y. Xie, P. O'Leary, and H. F. Schaefer, "A [10] Annulene Isomer May Be Aromatic, After All!", J. Am. Chem. Soc. 117, 1369 (1995).
  • 674. C. D. Sherrill and H. F. Schaefer, "1-Silavinylidene: The First Unsaturated Silylene", J. Phys. Chem. 99, 1949 (1995).
  • 675. E. F. Archibong, P. R. Schreiner, J. Leszczynski, P. R. Schleyer, H. F. Schaefer, and R. Sullivan, "Ab Initio Prediction of the Structure, Harmonic Vibrational Frequencies and Dissociation Energy of the H2 - GeH3+ - H2 Cluster Ion", J. Chem. Phys. 102, 3667 (1995).
  • 676. C. B. Kellogg and H. F. Schaefer, "The Ring and Superoxide Isomers of SO2", J. Chem. Phys. 102, 4177 (1995).
  • 677. B. J. DeLeeuw, Y. Yamaguchi, and H. F. Schaefer, "Chromium Dihydride (CrH2): Theoretical Evidence for a Bent 5B2 Ground State", Mol. Phys. 84, 1109 (1995).
  • 678. J. R. Thomas, B. J. DeLeeuw, P. O'Leary, H. F. Schaefer, B. J. Duke, and B. O'Leary, " The Ethylenedione Anion: Elucidation of the Intricate Potential Energy Hypersurface", J. Chem. Phys. 102, 6525 (1995).
  • 679. B. Ma, C. Meredith, and H. F. Schaefer, "Quest for a Metaphosphate Intermediate - the Mechanisms for Hydrolysis of Pyrophosphates with and without Catalysis", J. Phys. Chem. 99, 3815 (1995).
  • 680. B. Ma, Y. Yamaguchi, and H. F. Schaefer, "Spectroscopic Constants and Potential Energy Surfaces for the Possible Interstellar Molecules AlNC and AlCN", Mol. Phys. 86, 1331 (1995).
  • 681. D. M. Miller, P. R. Schreiner, and H. F. Schaefer, "Singlet Methylcarbene: An Elusive Intermediate of the Thermal Decomposition of Diazoethane and Methyldiazirene", J. Am. Chem. Soc. 117, 4137 (1995).
  • 682. Y. Yamaguchi and H. F. Schaefer, "The SiOH+ - HSiO+ System. A High Level Ab Initio Quantum Mechanical Study", J. Chem. Phys. 102, 5327 (1995).
  • 683. P. O'Leary, J. R. Thomas, H. F. Schaefer, B. J. Duke, and B. O'Leary, "A Study of the Silagermylyne (SiGeH2) Molecule: A New Monobridged Structure", Int. J. Quantum Chem. Symp. 29, 593 (1995).
  • 684. H. M. Sulzbach, Y. Xie, and H. F. Schaefer, "[10] Annulene: Was Huckel Right?" Proceedings of the Robert A. Welch Foundation 38th Conference on Chemical Research, Ocotober 24-25, 1994, Houston, Texas, pages 28-43",
  • 685. C.-H. Hu, B. Ma, and H. F. Schaefer, "The Synchronous Thermal Decomposition Mechanism of Azoisopropane", Mol. Phys. 85, 769 (1995).
  • 686. B. J. Duke, J. W. Gauld, and H. F. Schaefer, "A New Isomer of Triborane (9)", J. Am. Chem. Soc. 117, 7753 (1995).
  • 687. R. A. King, G. Vacek, and H. F. Schaefer, "1, 3, 5 - Trisilabenzene: Has It Been Synthesized?", J. Mol. Struct. 358, 1 (1995).
  • 688. P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "Can AlH5 Exist?", J. Chem. Phys. 103, 5565 (1995).
  • 689. B. Ma, H. M. Sulzbach, R. B. Remington, and H. F. Schaefer, "The Structure, Strain Energy and Magnetic Susceptibility of [4] Paracyclophane and the Activation Energy for its Interconversion with 1,4 Tetramethylene Dewar Benzene", J. Am. Chem. Soc. 117, 8392 (1995).
  • 690. C. L. Collins, K. Morihashi, Y. Yamaguchi, and H. F. Schaefer, "Vibrational Frequencies of the HF Dimer from the Coupled Cluster Method Including All Single and Double Excitations Plus Perturbative Connected Triple Excitations [CCSD(T)]", J. Chem. Phys. 103, 6051 (1995).
  • 691. I. S. Ignatyev and H. F. Schaefer, "The Search for the Low-Lying States of the Si2C2+ Radical Cation", J. Chem. Phys. 103, 7025 (1995).
  • 692. C. M. B. Marsh and H. F. Schaefer, "Bisammonia Alane Does Not Incorporate Dative Bonds", J. Phys. Chem. 99, 14309 (1995).
  • 693. J. Leszczynski, J. Q. Huang, P. R. Schreiner, G. Vacek, J. Kapp, P. R. Schleyer, and H. F. Schaefer, "Molecular Geometries of Disilane, Silylgermane, and Digermane. Is there a Discrepancy between Experiment and Theory?", Chem. Phys. Lett. 244, 252 (1995).
  • 694. C. A. Richards, S.-J. Kim, Y. Yamaguchi, and H. F. Schaefer, "Dimethylcarbene: A Singlet Ground State?", J. Am. Chem. Soc. 117, 10104 (1995).
  • 695. Y. Yamaguchi, C. A. Richards, and H. F. Schaefer, "The GeOH+ - HGeO+ System: A Detailed Quantum Mechanical Study", J. Chem. Phys. 103, 7975 (1995).
  • 696. A. Gobbi, Y. Yamaguchi, G. Frenking, and H. F. Schaefer, "The Role of σ and π Stabilization in Benzene, Allyl Cation and Allyl Anion. A Canonical Orbital Energy Derivative Study", Chem. Phys. Lett. 244, 27 (1995).
  • 697. C.-H. Hu and H. F. Schaefer, "Structure and Decomposition Barrier of the Ethyldiazenyl Radical", James E. Boggs Special Issue, J. Mol. Struct. 376, 413 (1996).
  • 698. Y. Xie and H. F. Schaefer, "Singlet-Triplet Splitting of Carbohydroxycarbene", Mol. Phys. 87, 389 (1996).
  • 699. E. E. Bolton, W. D. Laidig, P. R. Schleyer, and H. F. Schaefer, "Does Singlet 1,1 Dilithioethene Really Prefer a Perpendicular Structure?", J. Phys. Chem. 99, 17551 (1995).
  • 700. G. Vacek, C. D. Sherrill, Y. Yamaguchi, and H. F. Schaefer, "The Anomalous Behavior of the Zeeman Anticrossing Spectra of à 1Au Acetylene: Theoretical Considerations", J. Chem. Phys. 104, 1774 (1996).
  • 701. G. S. Tschumper, J. T. Fermann, and H. F. Schaefer, "Structures, Thermochemistry, and Electron Affinities of the PFn and PFn- Series, n = 1 - 6", J. Chem. Phys. 104, 3676 (1996).
  • 702. S. S. Wesolowski, T. D. Crawford, J. T. Fermann, and H. F. Schaefer, "Aluminum Monocarbonyl and Aluminum Isocarbonyl", J. Chem. Phys. 104, 3672 (1996).
  • 703. B. Ma, C. L. Collins, and H. F. Schaefer, "Periodic Trends for Transition Metal Dihydrides MH2, Dihydride Dihydrogen Complexes MH2 • H2 and Tetrahydrides MH4 (M = Ti, V, and Cr)", J. Am. Chem. Soc. 118, 870 (1996).
  • 704. S.-J. Kim, H. F. Schaefer, E. Kraka, and D. Cremer, "Dioxirane Vibrational Frequencies: An Unsettling Relationship Between Theory and Experiment", A. David Buckingham Special Issue, Mol. Phys. 88, 93 (1996).
  • 705. R. A. King, J. M. Galbraith, and H. F. Schaefer, "Negative Ion Thermochemistry: The Sulfur Fluorides SFn/SFn- (n=1-7)", J. Phys. Chem. A 100, 6061 (1996).
  • 706. Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, "The x̄ 3B1, a 1A1, b~ 1B1 and c~ 1A1 States of CH2", J. Phys. Chem. A 100, 7911 (1996).
  • 707. C. D. Sherrill and H. F. Schaefer, "Compact Variational Wavefunctions Incorporating Limited Triple and Quadruple Substitutions", J. Phys. Chem. A 100, 6069 (1996).
  • 708. P. R. Schleyer, H. Jiao, H. M. Sulzbach, and H. F. Schaefer, "Highly Aromatic Planar All - cis - [10] Annulene Derivatives", J. Am. Chem. Soc. 118, 2093 (1996).
  • 709. T. D. Crawford and H. F. Schaefer, "A Comparison of Two Approaches to Perturbational Triple Excitation Corrections to the Coupled-Cluster Singles and Doubles Method for High-Spin Open-Shell Systems", J. Chem. Phys. 104, 6259 (1996).
  • 710. D. M. Miller, W. D. Allen, and H. F. Schaefer, "The Electron Affinity of CF3", Mol. Phys. 88, 727 (1996).
  • 711. H. H. Huang, Y. Xie, and H. F. Schaefer, "Can Oxywater Be Made?", J. Phys. Chem. A 100, 6076 (1996).
  • 712. Y. Xie, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer, "Is the Oxywater Radical Cation More Stable than Neutral Oxywater?", J. Chem. Phys. 104, 7615 (1996).
  • 713. H. M. Sulzbach, G. Vacek, P. R. Schreiner, J. M. Galbraith, P. R. Schleyer, and H. F. Schaefer, "NMR Chemical Shielding Surface of N-Acetyl-N‘ Methylalaninamide: A Density Functional Study", J. Comput. Chem. 18, 126 (1997).
  • 714. N. C. Handy and H. F. Schaefer, "Molecular Quantum Mechanics: Methods and Applications", Boys-Shavitt Special Issue, J. Phys. Chem. A 100, 6003 (1996).
  • 715. C. D. Sherrill, G. Vacek, Y. Yamaguchi, and H. F. Schaefer, "The à 1Au State and the T2 Potential Energy Surface of Acetylene: Implications for Triplet Perturbations in the Fluorescence Spectra of the à State", J. Chem. Phys. 104, 8507 (1996).
  • 716. H. M. Sulzbach, H. F. Schaefer, W. Klopper, and H.-P. Luthi, "Exploring the Boundary Between Aromatic and Olefinic Character: Bad News for Second-Order Perturbation Theory and Density Functional Schemes", J. Am. Chem. Soc. 118, 3519 (1996).
  • 717. B. Ma and H. F. Schaefer, "Singlet-Triplet Energy Separation and Barrier for Ring Closure for Trimethylenemethane and its Complexes", Chem. Phys. 207, 31 (1996).
  • 718. C. A. Richards, Y. Yamaguchi, S.-J. Kim, and H. F. Schaefer, "The GaOH - HGaO Potential Energy Hypersurface and the Necessity of Correlating the 3d Electrons", J. Chem. Phys. 104, 8516 (1996).
  • 719. H. F. Schaefer, "Odorless Chemistry: A Gentle Reductionist Companion to Experiment", J. Chinese Chem. Soc. 43, 109 (1996).
  • 720. J. R. Thomas, P. O'Leary, B. J. DeLeeuw, B. J. Duke, B. O'Leary, and H. F. Schaefer, "The Structurally-Rich Potential Energy Surface of the Alagallylyne (AlGaH2) Molecule", J. Phys. Chem. 100, 7372 (1996).
  • 721. Y. Yamaguchi and H. F. Schaefer, "The GeOH - HGeO System. Are the 3d Electrons Core or Valence?", J. Chem. Phys. 104, 9841 (1996).
  • 722. J. M. Galbraith and H. F. Schaefer, "The Nitrosyl Azide (N4O) Potential Energy Hypersurface: A High Energy-Density Boom or Bust?", J. Am. Chem. Soc. 118, 4860 (1996).
  • 723. T. J. Van Huis, J. M. Galbraith, and H. F. Schaefer, "The Monochlorine Fluorides (ClFn) and their Anions (ClFn-), n = 1 - 7: Structures and Energetics", Mol. Phys. 89, 607 (1996).
  • 724. T. D. Crawford, H. F. Schaefer, and T. J. Lee, "On the Energy Invariance of Open-Shell Pertubation Theory with Respect to Unitary Transformations of Molecular Orbitals", J. Chem. Phys. 105, 1060 (1996).
  • 725. Y. Yamaguchi, Y. Xie, S.-J. Kim, and H. F. Schaefer, "The SiOH - HSiO System: A High Level Quantum Mechanical Study", J. Chem. Phys. 105, 1951 (1996).
  • 726. B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, "Monomethyl Gallium: Prelude to Experiment", J. Mol. Struct. 370, 93 (1996).
  • 727. P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "Alkyl Cation-Dihydrogen Complexes, Silonium and Germonium Cations. Theoretical Considerations", Volume 2, pages 125-160, Advqnces in Gas-Phase Ion Chemistry, editors N. Adams and L. M. Babock (JAI Press, Greenwich, CT, 1996)",
  • 728. J. M. Galbraith and H. F. Schaefer, "Concerning the Applicability of Density Functional Methods to Atomic and Molecular Negative Ions", J. Chem. Phys. 105, 862 (1996).
  • 729. R. D. Davy and H. F. Schaefer, "Open Chain Versus Cyclic Fourteen Electron Triatomics. Molecular Structures and Vibrational Frequencies of P2Si, P2C, SiN2, and Si2S", Chem. Phys. Lett. 255, 171 (1996).
  • 730. B. Ma, J.-H. Lii, H. F. Schaefer, and N. L. Allinger, "Systematic Comparison of Experimental, Quantum Mechanical, and Molecular Mechanical Bond Lengths for Organic Molecules", J. Phys. Chem. 100, 8763 (1996).
  • 731. C. D. Sherrill, C. G. Brandow, W. D. Allen, and H. F. Schaefer, "Cyclopropyne and Silacyclopropyne: A World of Difference", J. Am. Chem. Soc. 118, 7158 (1996).
  • 732. H. M. Sulzbach, E. E. Bolton, D. Lenoir, P. R. Schleyer, and H. F. Schaefer, "Tetra-tert-butylethylene: An Elusive Molecule With a Highly Twisted Double Bond. Can it be Made by Carbene Dimerization?", J. Am. Chem. Soc. 118, 9908 (1996).
  • 733. B. Ma, N. L. Allinger, and H. F. Schaefer, "Spectroscopic Constants and Potential Energy Surfaces for Silanone (H2SiO), Hydroxysilylene (HSiOH), the Hydroxysilylene Dimer and the Disilynyl Radical (Si2H)", J. Chem. Phys. 105, 5731 (1996).
  • 734. P. R. Bunker, P. Jensen, Y. Yamaguchi, and H. F. Schaefer, "The Rovibrational Energy Levels of Quasilinear ~c 1A1 Methylene", J. Mol. Spectrosc. 179, 263 (1996).
  • 735. X.-W. Li, Y. Xie, P. R. Schreiner, K. D. Gripper, R. C. Crittendon, C. F. Campana, H. F. Schaefer, and G. H. Robinson, "Cyclogallanes and Metalloaromaticity. Synthesis and Molecular Structure of Dipotassium Tris(2,6-dimesitylphenyl) cyclogallene, K2[(Mes2C6H3)Ga]3 (Mes = 2,4,6-Me3C6H2)", Organometallics 15, 3798 (1996).
  • 736. H. F. Bettinger, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "Ring Opening of Cyclopropylidene and Internal Rotation of Allene", J. Phys. Chem. 100, 16147 (1996).
  • 737. R. A. King, V. S. Mastryukov, and H. F. Schaefer, "The Electron Affinities of the Silicon Fluorides SiFn (n = 1-5)", J. Chem. Phys. 105, 6880 (1996).
  • 738. C. B. Kellogg, E. F. Valeev, J. M. Galbraith, J. E. Fowler, and H. F. Schaefer, "The Elementary Reaction of Quartet Methylidyne (CH) with Methane", Mol. Phys. 89, 1659 (1996).
  • 739. H. M. Sulzbach, D. Graham, J. C. Stephens, and H. F. Schaefer, "The Strange Case of the Ethane Radical Cation", Acta Chemica Scandinavica. 51, 547 (1997).
  • 740. E. Kraka, Z. Konkoli, D. Cremer, J. E. Fowler, and H. F. Schaefer, "Difluorodioxirane - An Unusual Cyclic Peroxide", J. Am. Chem. Soc. 118, 10595 (1996).
  • 741. Y. Xie, P. R. Schreiner, H. F. Schaefer, X.-W. Li, and G. H. Robinson, "Are Cyclogallenes [M2(GaH)3] (M = Li, Na, K) Aromatic?", J. Am. Chem. Soc. 118, 10635 (1996).
  • 742. J. E. Baldwin, T. B. Freedman, Y. Yamaguchi, and H. F. Schaefer, "Secondary Deuterium Kinetic Isotope Effects on the Isomerization of the Trimethylene Diradical to Cyclopropane", J. Am. Chem. Soc. 118, 10934 (1996).
  • 743. P. R. Bunker, P. Jensen, Y. Yamaguchi, and H. F. Schaefer, "High Level Ab Initio Calculation of the Rotation-Vibration Energies in the ~c 1A1 State of Methylene CH2", J. Phys. Chem. 100, 18088 (1996).
  • 744. P. R. Schreiner, W. L. Karney, P. R. Schleyer, W. T. Borden, T. P. Hamilton, and H. F. Schaefer, "Carbene Rearrangements Unsurpassed: The C7H6 Potential Energy Surface Revealed", J. Org. Chem. 61, 7030 (1996).
  • 745. Y. Yamaguchi and H. F. Schaefer, "The 3A2, 1A2, 3B2, and 1B2 Electronic States of CH2: Small Bond Angle States", J. Chem. Phys. 106, 1819 (1997).
  • 746. C. D. Sherrill, T. J. Van Huis, Y. Yamaguchi, and H. F. Schaefer, "Full Configuration Interaction Benchmarks for the ~X 3B1, a 1A1, ˜b 1B1, and ˜c 1A1 States of Methylene", (THEOCHEM) (Issue on Ab Initio Benchmark Studies), J. Mol. Struct. 400, 139 (1997).
  • 747. R. A. Morris, W. B. Knighton, A. A. Viggiano, B. C. Hoffman, and H. F. Schaefer, "The Gas Phase Acidity of H3PO4", J. Chem. Phys. 106, 3545 (1997).
  • 748. Y. Xie, P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "The Naphthylcarbene Potential Energy Hypersurface,", J. Am. Chem. Soc. 119, 1370 (1997).
  • 749. J. C. Stephens, E. E. Bolton, H. F. Schaefer, and L. Andrews, "Quantum Mechanical Frequencies and Matrix Assignments for Al2H2", J. Chem. Phys. 107, 119 (1997).
  • 750. H. F. Schaefer, "The Reachable Dream: Some Steps Toward the Realization of Molecular Quantum Mechanics by Computer", WATOC Jersusalem Special Issue, J. Mol. Struct. 398, 199 (1997).
  • 751. T. J. Van Huis and H. F. Schaefer, "The ClO4 Radical: Experiment versus Theory", J. Chem. Phys. 106, 4028 (1997).
  • 752. R. D. Davy and H. F. Schaefer, "Aluminum-Phosphorus Compounds with Low Coordination Numbers: Structures, Energies, and Vibrational Frequencies of the AlPH2, AlPH3, and AlPH4 Isomers, and the H3Al - PH3 Adduct", J. Phys. Chem. A 101, 3135 (1997).
  • 753. H. F. Schaefer, "The World Association of Theoretically Oriented Chemists (WATOC) 1996-1999", WATOC Jerusalem Special Issue, J. Mol. Struct. 398, 0 (1997).
  • 754. J. T. Fermann, B. C. Hoffman, G. S. Tschumper, and H. F. Schaefer, "The Hydroperoxyl Radical Dimer: Triplet Ring or Singlet String?", J. Chem. Phys. 106, 5102 (1997).
  • 755. N. L. Allinger, J. T. Fermann, W. D. Allen, and H. F. Schaefer, "The Torsional Conformations of Butane: Definitive Energetics from Ab Initio Methods", J. Chem. Phys. 106, 5143 (1997).
  • 756. P. R. Schreiner, P. R. Schleyer, and H. F. Schaefer, "Why the Classical and Nonclassical Norbornyl Cations Do Not Resemble the 2-endo and 2-exo-Norbornyl Solvolysis Transition States", J. Org. Chem. 62, 4216 (1997).
  • 757. S. S. Wesolowski, J. T. Fermann, T. D. Crawford, and H. F. Schaefer, "The Weakly Bound Dinitrogen Tetroxide Molecule: High Level Single Reference Wavefunctions are Good Enough", J. Chem. Phys. 106, 7178 (1997).
  • 758. C. B. Kellogg and H. F. Schaefer, "Coupled-Cluster Vibrational Frequencies for Open, Ring, and Superoxide Sulfur Dioxide", Theor. Chem. Acc. 96, 7 (1997).
  • 759. A. Tian, F. Ding, L. Zhang, Y. Xie, and H. F. Schaefer, "New Isomers of N8 without Double Bonds", J. Phys. Chem. A 101, 1946 (1997).
  • 760. J. M. Galbraith and H. F. Schaefer, "Hydrogen Bridging in Molecules Containing Atoms Beyond the First Row", Lionel Salem Special Issue, J. Mol. Struct. 424, 7 (1998).
  • 761. R. A. King and H. F. Schaefer, "Molecular Geometry and Vibrational Frequency Predictions from the CISD [TQ] Wavefunction: The Water Molecule", Spect. Acta A (Issue on Ab Initio and Ab Initio Derived Force Fields: State of the Science) 53, 1163 (1997).
  • 762. Y. Yamaguchi and H. F. Schaefer, "The 3d Rydberg (3A2) Electronic State Observed by Herzberg and Shoosmith for Methylene", J. Chem. Phys. 106, 8753 (1997).
  • 763. I. S. Ignatyev, Y. Xie, W. D. Allen, and H. F. Schaefer, "Mechanism of the C2H5+O2 Reaction", J. Chem. Phys. 107, 141 (1997).
  • 764. G. S. Tschumper, Y. Yamaguchi, and H. F. Schaefer, "A High Level Theoretical Investigation of the Cyclic Hydrogen Fluoride Trimer", J. Chem. Phys. 106, 9627 (1997).
  • 765. J. C. Rienstra and H. F. Schaefer, "Revision of the Experimental Electron Affinity of BO", J. Chem. Phys. 106, 8278 (1997).
  • 766. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "The Chemical Vapor Deposition of Aluminum Nitride: Unusual Cluster Formation in the Gas Phase", J. Am. Chem. Soc. 119, 5668 (1997).
  • 767. Y. Yamaguchi, T. J. Van Huis, C. D. Sherrill, and H. F. Schaefer, "The X~ 1A1, a 3B1, Ã 1B1, and B~ 1A1 Electronic State of SiH2", Jan Almlof Memorial Issue, Theoretical Chemistry Accounts 97, 341 (1997).
  • 768. M. L. Leininger, T. J. Van Huis, and H. F. Schaefer, "Protonated High Energy Density Materials: N4 Tetrahedron and N8 Octahedron", J. Phys. Chem. A 101, 4460 (1997).
  • 769. I. M. B. Nielsen, W. D. Allen, A. G. Csaszar, and H. F. Schaefer, "Toward Resolution of the Silicon Dicarbide (SiC2) Saga: Ab Initio Excursions in the Web of Polytopism", J. Chem. Phys. 107, 1195 (1997).
  • 770. G. S. Tschumper and H. F. Schaefer, "Predicting Electron Affinities with Density Functional Theory: Some Positive Results for Negative Ions", J. Chem. Phys. 107, 2529 (1997).
  • 771. T. D. Crawford, J. F. Stanton, P. G. Szalay, and H. F. Schaefer, "The C~ 2A2 Excited State of NO2: Evidence for a Cs Equilibrium Structure and a Failure of Some Spin-Restricted Reference Wavefunctions", J. Chem. Phys. 107, 2525 (1997).
  • 772. R. D. Davy and H. F. Schaefer, "Structure, Spectra, and Reaction Energies of the Aluminum-Phosphorus Rings (HAl-PH)2 and (H2Al-PH2)2 and the (HAl-PH)4 Cluster", J. Phys. Chem. A 101, 5707 (1997).
  • 773. R. D. Davy and H. F. Schaefer, "Structure, Spectra, and Reaction Energies of the Aluminum - Nitrogen (HAl - NH)2 and (H2Al - NH2)2 Rings, and the (HAl - NH)4 Cluster", Inorg. Chem. 37, 2291 (1998).
  • 774. H. M. Sulzbach, M. S. Platz, H. F. Schaefer, and C. M. Hadad, "Hydrogen Migration vs Carbon Migration in Dialkylcarbenes. A Study of the Preferred Product in the Carbene Rearrangements of Ethylmethylcarbene, Cyclobutylidene, 2-Norbornylidene and 2-Bicyclo[2.1.1]hexylidene", J. Am. Chem. Soc. 119, 5682 (1997).
  • 775. T. J. Van Huis, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, "The X~ 1A1, a 3B1, Ã 1B1, and B~ 1A1 Electronic States of PH2+", J. Phys. Chem. A 101, 6955 (1997).
  • 776. I. S. Ignatyev and H. F. Schaefer, "Silacyanogen", J. Chem. Phys. 107, 5776 (1997).
  • 777. B. Ma, H. F. Schaefer, and N. L. Allinger, "Computational Studies of Phosphate Derivatives, in Recent Research Developments in Chemical Sciences, editor S. G. Pandalai (Transworld Research Network, Trivandrum, 1997). Pages 37-57. ISBN: 81-86846-02-6",
  • 778. H. F. Schaefer, "Quantum Mechanical Computations, in Macmillan Encyclopedia of Chemistry, editor J. J. Lagowski (Macmillan, New York, 1997). Pages 1276-1281",
  • 779. R. A. King, N. D. Pettigrew, and H. F. Schaefer, "The Electron Affinities of the Perfluorocarbons C2Fn, n = 1 - 6", J. Chem. Phys. 107, 8536 (1997).
  • 780. M. L. Leininger and H. F. Schaefer, "Molecular Geometry and Vibrational Frequencies of Ozone from Compact Variational Wave Functions Explicitly Including Triple and Quadruple Substitutions", J. Chem. Phys. 107, 9059 (1997).
  • 781. Y. Yamaguchi and H. F. Schaefer, "An An Initio Study on the Four Electronically Lowest-Lying States of CH2 Using the State-Averaged Complete Active Space Second-Order Configuration Interaction Method", Sigrid D. Peyerimhoff Special Issue, Chem. Phys. 225, 23 (1997).
  • 782. T. D. Crawford, T. J. Lee, and H. F. Schaefer, "A New Spin-Restricted Triple Excitation Correction for Coupled Cluster Theory", J. Chem. Phys. 107, 7943 (1997).
  • 783. B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, "Comparison Between Molecular Geometry and Harmonic Vibrational Frequency Predictions from CISD[TQ] and CISDTQ Wave Functions for Hydrogen Sulfide", J. Chem. Phys. 107, 10616 (1997).
  • 784. I. S. Ignatyev and H. F. Schaefer, "Effects of Fluorination on Methylene Insertion Reactions", J. Am. Chem. Soc. 119, 12306 (1997).
  • 785. T. D. Crawford, T. J. Lee, N. C. Handy, and H. F. Schaefer, "Spin-Restricted Brueckner Orbitals for Coupled-Cluster Wavefunctions", J. Chem. Phys. 107, 9980 (1997).
  • 786. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer, "Hartree-Fock Orbital Instability Envelopes in Highly Correlated Single-Reference Wave Functions", J. Chem. Phys. 107, 10626 (1997).
  • 787. J. Gu, K. Chen, Y. Xie, H. F. Schaefer, R. A. Morris, and A. A. Viggiano, "The Electron Affinities of PF and PF2", J. Chem. Phys. 108, 1050 (1998).
  • 788. C. D. Sherrill and H. F. Schaefer, "The Configuration Interaction Method: Advances in Highly Correlated Approaches", Adv. Quantum Chem. 34, 143 (1999).
  • 789. C. D. Sherrill, M. L. Leininger, T. J. Van Huis, and H. F. Schaefer, "Structures and Vibrational Frequencies in the Full Configuration Interaction Limit: Predictions for Four Electronic States of Methylene Using a Triple-Zeta Plus Double Polarization (TZ2P) Basis", J. Chem. Phys. 108, 1040 (1998).
  • 790. H. F. Bettinger, P. R. Schleyer, P. R. Schreiner, and H. F. Schaefer, "Ring Opening of Substituted Cyclopropylidenes to Cyclic Allenes", J. Org. Chem. 62, 9267 (1997).
  • 791. Y. Xie, P. R. Schreiner, H. F. Schaefer, X.-W. Li, and G. H. Robinson, "Are Heterocyclic 2?-Electron Aromatic Systems HC-Ga(H)-CH, M[HGa-C(H)-GaH], [HGa-C(H)-GaH]-, HSi-Ga(H)-SiH, M[HGa-Si(H)-GaH] (M = Li, Na, and K), and [HGa-Si(H)-GaH]- Stable?", Organometallics 17, 114 (1998).
  • 792. H. F. Bettinger, P. R. Schleyer, P. R. Schreiner, and H. F. Schaefer, "Computational Analyses of Prototype Carbene Structures and Reactions, in Modern Electronic Structure Theory and Applications in Organic Chemistry, editor E. R. Davidson (World Scientific, Singapore, 1998). Pages 89-170.",
  • 793. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "[36](1,2,3,4,5,6)Cyclophane - A Molecular Pinwheel And Its Correlated Inversion: NMR And Energetic Considerations", J. Am. Chem. Soc. 120, 1074 (1998).
  • 794. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Tetraphenyldihydrocyclobutaarenes - What Causes the Extremely Long 1.72 Å C-C Single Bond?", Chem. Commun. , 769 (1998).
  • 795. H. F. Bettinger, P. R. Schreiner, H. F. Schaefer, and P. R. Schleyer, "Rearrangements on the C6H6 Potential Energy Surface and the Topomerization of Benzene", J. Am. Chem. Soc. 120, 5741 (1998).
  • 796. Y. Yamaguchi, S. S. Wesolowski, T. J. Van Huis, and H. F. Schaefer, "The Unimolecular Dissociation of H2CO on the Lowest Triplet Potential-Energy Surface", J. Chem. Phys. 108, 5281 (1998).
  • 797. B. Ma, H. F. Schaefer, and N. L. Allinger, "Theoretical Studies of the Potential Energy Surfaces and Compositions of the D - Aldo - and D - Ketohexoses", J. Am. Chem. Soc. 120, 3411 (1998).
  • 798. E. F. Valeev and H. F. Schaefer, "The Protonated Water Dimer: Brueckner Methods Remove the Spurious C1 Symmetry Minimum", J. Chem. Phys. 108, 7197 (1998).
  • 799. M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, "Benchmark Configuration Interaction Spectroscopic Constants for X 1Σg+ C2 and X 1Σ+ CN+", J. Chem. Phys. 108, 6717 (1998).
  • 800. G. S. Tschumper and H. F. Schaefer, "A Comparison Between the CISD[TQ] Wave Function and Other Highly Correlated Methods: Molecular Geometry and Harmonic Vibrational Frequencies of MgH2", J. Chem. Phys. 108, 7511 (1998).
  • 801. J. Gu, Y. Xie, and H. F. Schaefer, "The Barrier Height for Decomposition of HN2", J. Chem. Phys. 108, 8029 (1998).
  • 802. J. C. Rienstra-Kiracofe, D. E. Graham, and H. F. Schaefer, "Medium Ring Compounds and their Anions: A Systematic Density Functional Theory Study", Mol. Phys. 94, 767 (1998).
  • 803. Y. Xie, R. S. Grev, J. Gu, H. F. Schaefer, P. R. Schleyer, J. Su, X.-W. Li, and G. H. Robinson, "The Nature of the Gallium-Gallium Triple Bond", J. Am. Chem. Soc. 120, 3773 (1998).
  • 804. S. S. Wesolowski, J. M. Galbraith, and H. F. Schaefer, "Isomerization Pathway of the Aluminum Monocarbonyl/Isocarbonyl Pair, AlCO/AlOC: Evidence of a Cyclic Minimum", J. Chem. Phys. 108, 9398 (1998).
  • 805. A. G. Csaszar, W. D. Allen, and H. F. Schaefer, "In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes", J. Chem. Phys. 108, 9751 (1998).
  • 806. C. L. Lugez, M. E. Jacox, R. A. King, and H. F. Schaefer, "Experimental and Ab Initio Study of the Infrared Spectra of Ionic Species Derived from SF6 and SF4 and Trapped in Solid Neon", J. Chem. Phys. 108, 9639 (1998).
  • 807. J. C. Stephens, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, "The X~ 3B1, a˜ 1A1, b˜ 1B1, and c˜ 1Σg+ Electronic States of NH2+", J. Phys. Chem. A 102, 3999 (1998).
  • 808. S. Re, Y. Osamura, Y. Suzuki, and H. F. Schaefer, "Structures and Stability of Hydrated Clusters of Hydrogen Chloride, HCl(H2O)n, n=1-5", J. Chem. Phys. 109, 973 (1998).
  • 809. K. Fukuzawa, Y. Osamura, and H. F. Schaefer, "Are Neutral-Neutral Reactions Effective for the Carbon-Chain Growth of Cyanopolyynes and Polyactetylenes in Interstellar Space?", Astrophysical Journal 505, 278 (1998).
  • 810. T. J. Van Huis, M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, "Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion", Rudolf Zahranik Special Issue, Collection of Czechoslovak Chemical Communications 63, 1107 (1998).
  • 811. E. F. Valeev, H. M. Botee, and H. F. Schaefer, "Is F3+ Viable? A High Level Ab Initio Comparison of F3+ and Cl3+", J. Chem. Phys. 109, 1772 (1998).
  • 812. S. S. Wesolowski, E. M. Johnson, M. L. Leininger, T. D. Crawford, and H. F. Schaefer, "Definitive Ab Initio Structure for the ~X 2A' H2PO Radical and Resolution of the P-O Stretching Mode Assignment", J. Chem. Phys. 109, 2694 (1998).
  • 813. J. H. Jang, J. G. Lee, H. Lee, Y. Xie, and H. F. Schaefer, "Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(Co)5, Fe2(CO)9, and Fe3(CO)12", J. Phys. Chem. A 102, 5298 (1998).
  • 814. Y. Yamaguchi, J. C. Rienstra-Kiracofe, J. C. Stephens, and H. F. Schaefer, "The Hydroxyethynyl Radical (CCOH): An Accessible Isomer of the Ketenyl Radical (HCCO)?", Chem. Phys. Lett. 291, 509 (1998).
  • 815. T. M. Miller, J. V. Seeley, W. B. Knighton, R. F. Meads, A. A. Viggiano, R. A. Morris, J. M. Van Doren, J. Gu, and H. F. Schaefer, "Electron Attachment to PCl3 and POCl3, 296-552 K", J. Chem. Phys. 109, 578 (1998).
  • 816. X. -W. Li, Y. Xie, J. Su, H. F. Schaefer, and G. H. Robinson, "Synthesis and Molecular Structure of (Mes2C6H3)B(Br)N(H)[(i-Pr2C6H3)] and an Ab Initio Examination of CH3BBr2 and CH3B(Br)NH2", Main Group Chemistry 2, 323 (1998).
  • 818. R. A. King, W. D. Allen, B. Ma, and H. F. Schaefer, "The Fragmentation Surface of Triplet Ketene", Faraday Discuss. 110, 23 (1998).
  • 819. Y. Xie and H. F. Schaefer, "The Molecular Structure and Infrared and Raman Spectra of SCCCS", J. Mol. Struct. 460, 117 (1999).
  • 820. G. S. Tschumper, M. D. Kelty, and H. F. Schaefer, "Subtle Basis Set Effects on Hydrogen Bonded Systems", Bowen Liu Memorial Issue, Mol. Phys. 96, 493 (1999).
  • 821. S. T. Brown, T. J. Van Huis, B. C. Hoffman, and H. F. Schaefer, "Excited Electronic States of Carbon Disulfide", Bowen Liu Memorial Issue, Mol. Phys. 96, 693 (1999).
  • 822. C. Pak, Y. Xie, T. J. Van Huis, and H. F. Schaefer, "The Electron Affinities of the Bromine Fluorides, BrFn(n= 1 - 7)", J. Am. Chem. Soc. 120, 11115 (1998).
  • 823. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "NF5 - Viable or Not?", J. Am. Chem. Soc. 120, 11439 (1998).
  • 824. B. C. Hoffman and H. F. Schaefer, "Mg+NO and Mg+ON: Potentially Important Ionospheric Species", Michael T. Bowers Special Issue, Int. J. Mass Spectrometry Ion Proc. 185, 961 (1999).
  • 825. T. D. Crawford, J. F. Stanton, J. C. Saeh, and H. F. Schaefer, "Structure and Energetics of Isomers of the Interstellar Molecule C5H", J. Am. Chem. Soc. 121, 1902 (1999).
  • 826. J. C. Stephens, Y. Yamaguchi, and H. F. Schaefer, "The Adiabatic and Vertical Ionization Potentials of NH2 to the Three Lowest-Lying States of NH2+", Keiji Morokuma Special Issue, J. Mol. Struct. 461, 41 (1999).
  • 827. H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Tetradehydrobenzenes:Singlet-Triplet Energy Separations and Vibrational Frequencies", J. Am. Chem. Soc. 121, 2829 (1999).
  • 828. M. B. Walsh, R. A. King, and H. F. Schaefer, "The Structures, Electron Affinities, and Energetic Stabilities of TiOn and TiOn- (n=1-3)", J. Chem. Phys. 110, 5224 (1999).
  • 829. N. R. Brinkmann, G. S. Tschumper, and H. F. Schaefer, "Electron Affinities of the Oxides of Aluminum, Silicon, Phosphorus, Sulfur, and Chlorine", J. Chem. Phys. 110, 6240 (1999).
  • 830. T. D. Crawford and H. F. Schaefer, "An Introduction to Coupled Cluster Theory for Computational Chemists", Reviews in Computational Chemistry 14, 33 (1999).
  • 831. S. Portmann, J. M. Galbraith, H. F. Schaefer, and H. P. Luthi, "Some New Structures of C28", Chem. Phys. Lett. 301, 98 (1999).
  • 832. S. S. Wesolowski, J. M. Gonzales, P. R. Schleyer, and H. F. Schaefer, "3-Ethynylcyclopropene: A Highly Suspicious Crystal Structure", Chem. Commun. 0, 439 (1999).
  • 833. B. C. Hoffman, Y. Yamaguchi, and H. F. Schaefer, "The X~ 1A1, a~ 3B1, and A~ 1B1 Electronic States of the Aluminum Dihydride Anion", J. Phys. Chem. A 103, 1886 (1999).
  • 834. R. A. Morris, T. M. Miller, J. F. Paulson, A. A. Viggiano, M. T. Feldmann, R. A. King, and H. F. Schaefer, "Formation of CF3O- in the Gas Phase", J. Chem. Phys. 110, 8436 (1999).
  • 835. G. Tarczay, A. G. Csaszar, W. Klopper, V. Szalay, W. D. Allen, and H. F. Schaefer, "The Barrier to Linearity of Water", J. Chem. Phys. 110, 11971 (1999).
  • 836. H. F. Bettinger, H. M. Sulzbach, P. R. Schleyer, and H. F. Schaefer, "Aza[10]annulene: The Next Higher Aromatic Analog of Pyridine", J. Org. Chem. 64, 3278 (1999).
  • 837. S. T. Brown, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "A Systematic Application of Density Functional Theory to Some Carbon Containing Molecules and their Anions", J. Phys. Chem. A 103, 4056 (1999).
  • 838. R. A. Provencal, J. B. Paul, K. Roth, C. Chapo, R. N. Casaes, R. J. Saykally, G. S. Tschumper, and H. F. Schaefer, "Infrared Cavity Ringdown Absorption Spectroscopy of Methanol Clusters: Single Donor Hydrogen Bonding", J. Chem. Phys. 110, 4258 (1999).
  • 839. R. I. Kaiser, I. Hahndorf, L. C. L. Huang, Y. T. Lee, H. F. Bettinger, P. R. Schleyer, H. F. Schaefer, and P. R. Schreiner, "Crossed Beams Reaction of Atomic Carbon, C(3Pj), with d6-Benzene, C6D6 (X 1A1g): Observation of the Per-Deutero-1, 2- Didehydrocycloheptatrienyl Radical, C7D5J. Chem. Phys. 110, 6091 (1999).
  • 840. T. J. Van Huis, S. S. Wesolowski, Y. Yamaguchi, and H. F. Schaefer, "Scratching the Surface of the Water Dication", J. Chem. Phys. 110, 11856 (1999).
  • 841. S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "An Ab Initio Study on the Ground and First Excited Electronic States of Disilaketenyl Radical (HSiSiO)", J. Chem. Phys. 111, 227 (1999).
  • 842. A. Y. Timoshkin, A. V. Suvorov, H. F. Bettinger, and H. F. Schaefer, "The Role of the Terminal Atoms in the Donor-Acceptor Complexes MX3-D (M=Al, Ga, In; X=F, Cl, Br, I; D=YH3, YX3, X-; Y=N, P, As),", J. Am. Chem. Soc. 121, 5687 (1999).
  • 843. G. S. Tschumper, J. M. Gonzales, and H. F. Schaefer, "Assignment of the Infrared Spectra of the Methanol Trimer", J. Chem. Phys. 111, 3027 (1999).
  • 844. Y. Xie, H. F. Schaefer, X.-Y. Fu, and R.-Z Liu, "The Infrared Spectrum of the NO Dimer Cation: Problems for Density Functional Theory and a Muddled Relationship to Experiment", J. Chem. Phys. 111, 2532 (1999).
  • 845. I. S. Ignatyev and H. F. Schaefer, "Bromine Halides: The Neutral Molecules BrClFn (n = 1 - 5) and their Anions; Structures, Energetics, and Electron Affinities", J. Am. Chem. Soc. 121, 6904 (1999).
  • 846. V. S. Mastryukov, M. Hofmann, and H. F. Schaefer, "Structure and Conformations of Cyclopentasilane, Si5H10", J. Phys. Chem. A 103, 5581 (1999).
  • 847. H. F. Bettinger, J. C. Rienstra-Kiracofe, B. C. Hoffman, H. F. Schaefer, J. E. Baldwin, and P. R. Schleyer, "Structural Isomerization of Cyclopropane: A New Mechanism Through 1-Propylidene", Chem. Commun. 0, 1515 (1999).
  • 848. M. Hofmann and H. F. Schaefer, "The [C6H10].+ Hypersurface: The Parent Radical Cation Diels-Alder Reaction and Alternative Pathways", J. Am. Chem. Soc. 121, 6719 (1999).
  • 849. N. Takagi, K. Fukuzawa, Y. Osamura, and H. F. Schaefer, "Ion-Molecule Reactions Producing HC3NH+ in Interstellar Space: Forbiddenness of the Reaction between Cyclic C3H3+ and the N Atom", Astrophys. J. 525, 791 (1999).
  • 850. Q. Li, W. Xu, Y. Xie, and H. F. Schaefer, "The Electron Affinities of the Selenium Fluorides SeFn (n = 1-7)", J. Phys. Chem. A 103, 7496 (1999).
  • 851. Q. Li, G. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Structures, Thermochemistry, and Electron Affinities of the Germanium Fluorides, GeFn/GeFn- (n=1-5)", J. Chem. Phys. 111, 7945 (1999).
  • 852. N. Balucani, O. Asvany, A. H. H. Chang, S. H. Lin, Y. T. Lee, R. I. Kaiser, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Crossed Beam Reaction of Cyano Radicals with Hydrocarbon Molecules I: Dynamics of Cyanobenzene (C6H5CN; X 1A1) and Perdeutero Cyanobenzene (C6D5CN; X 1A1) Formation f", J. Chem. Phys. 111, 7457 (1999).
  • 853. N. Balucani, O. Asvany, A. H. H. Chang, S. H. Lin, Y. T. Lee, R. I. Kaiser, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Crossed Beam Reaction of Cyano Radicals with Hydrocarbon Molecules II: Chemical Dynamics of 1,1-Cyanomethylallene (CNCH3CCCH2: X 1A') Formation from Reaction of CN(X 2Σ+) with Dimethylacetylene", J. Chem. Phys. 111, 7472 (1999).
  • 854. H. F. Bettinger, C. Pak, Y. Xie, P. R. Schleyer, and H. F. Schaefer, "The Thermodynamic Stabilities of Tricyclic Tetraene C12H12 Hydrocarbons", J. Chem. Soc. Perk. T. 2 0, 2377 (1999).
  • 855. I. S. Ignatyev, H. F. Schaefer, R. B. King, and S. T. Brown, "Binuclear Homoleptic Nickel Carbonyls: Incorporation of Ni-Ni Single, Double, and Triple Bonds, Ni2(CO)x (x = 5, 6, 7)", J. Am. Chem. Soc. 122, 1989 (2000).
  • 856. M. Hofmann and H. F. Schaefer, "Pathways for the Reaction of the Butadiene Radical Cation [C4H6]+ with Ethylene", J. Phys. Chem. A 103, 8895 (1999).
  • 857. R. A. King, T. D. Crawford, J. F. Stanton, and H. F. Schaefer, "Conformations of [10]Annulene: More Bad News for Density Functional Theory", J. Am. Chem. Soc. 121, 10788 (1999).
  • 858. N. A. Richardson, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Examining Trends in the Tetravalent Character of Group 14 Elements (C, Si, Ge, Sn, Pb) with Acids and Hydroperoxides", J. Am. Chem. Soc. 121, 10813 (1999).
  • 859. Y. Yamaguchi, B. C. Hoffman, J. C. Stephens, and H. F. Schaefer, "The Three Lowest-Lying Electronic States of NH2", J. Phys. Chem. A 103, 7701 (1999).
  • 860. P. R. Bunker, O. Bludsky, P. Jensen, S. S. Wesolowski, T. J. Van Huis, Y. Yamaguchi, and H. F. Schaefer, "The H2O2+ Ground State Potential Energy Surface", J. Mol. Spectrosc. 198, 371 (1999).
  • 861. K. Aarset, A. G. Csaszar, E. L. Sibert, W. D. Allen, H. F. Schaefer, W. Klopper, and J. Noga, "Anharmonic Force Field, Vibrational Energies, and Barrier to Inversion of SiH3-", J. Chem. Phys. 112, 4053 (2000).
  • 862. J. C. Rienstra-Kiracofe, G. B. Ellison, B. C. Hoffman, and H. F. Schaefer, "The Electron Affinities of C3O and C4O", J. Phys. Chem. A 104, 2273 (2000).
  • 863. Y. Yamaguchi, N. D. K. Petraco, S. T. Brown, and H. F. Schaefer, "The 1-Silaketenyl Radical (HSiCO): Ground and First Excited Electronic States", J. Chem. Phys. 112, 2168 (2000).
  • 864. N. D. K. Petraco, S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "The Silaketenylidene (SiCO) Molecule: Characterization of the X~ 3Σ>sup>- and A~ 3Π States", J. Chem. Phys. 112, 3201 (2000).
  • 865. R. A. King, W. D. Allen, and H. F. Schaefer, "On Apparent Quantized Transition-State Thresholds in the Photofragmentation of Acetaldehyde", J. Chem. Phys. 112, 5585 (2000).
  • 866. Y. Xie, H. F. Schaefer, and G. H. Robinson, "The Gallium-Gallium Triple Bond in a Realistic Model. A Density Functional Theory Study of Na2[(C6H5)2 C6H3 Ga Ga C6H3 (C6H5)22", Chem. Phys. Lett. 317, 174 (2000).
  • 867. N. D. K. Petraco, S. S. Wesolowski, M. L. Leininger, and H. F. Schaefer, "Coupled Cluster Studies of the Hyperfine Splitting Constants of the Thioformyl Radical", J. Chem. Phys. 112, 6245 (2000).
  • 868. N. A. Richardson, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "An Examination of the Stabilities of Group 14 (C,Si,Ge,Sn,Pb) Congeners of Dihydroxycarbene and Dioxirane; Comparison to Formic Acid and Hydroperoxycarbene Congeners", Inorg. Chem. 38, 6271 (1999).
  • 869. R. A. Provencal, R. N. Casaes, K. Roth, J. B. Paul, C. N. Chapo, R. J. Saykally, G. Tschumper, and H. F. Schaefer, "Hydrogen Bonding in Alcohol Clusters: A Comparative Study by Infrared Cavity Ringdown Laser Absorption Spectroscopy", J. Phys. Chem. A 104, 1423 (2000).
  • 870. R. I. Kaiser, O. Asvany, Y. T. Lee, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Crossed Beam Reaction of Phenyl Radicals with Unsaturated Hydrocarbon Molecules. I. Chemical Dynamics of Phenylmethylacetylene (C6H5CCCH3; X 1A\') Formation from Reaction of C6H5 (X >sup>2", J. Chem. Phys. 112, 4994 (2000).
  • 871. S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "The X~ 3?– and A~ 3? Electronic States of Ketenylidene (CCO): Analysis of the Renner-Teller Effect in the Upper State", J. Phys. Chem. A 104, 3603 (2000).
  • 872. M. Hofmann, D. Scheschkewitz, A. Ghaffari, G. Geiseler, W. Massa, H. F. Schaefer, and A. Berndt, "Two Electron Aromatics with Classical and Non-Classical Homobridges", Paul Schleyer Special Issue, J. Molecular Modeling 6, 257 (2000).
  • 873. X.-W. Li, P. Wei, B. C. Beck, Y. Xie, H. F. Schaefer, J. Su, and G. H. Robinson, "Synthesis and Molecular Structure of an Unusual GaGaGa Linked Organometallic", Chem. Commun. 0, 453 (2000).
  • 874. Y. Xie, H. F. Schaefer, Y. Wang, X.-Y. Fu, and R.-Z Liu, "Electron Affinities of the Bromine Oxides BrOn, n = 1 - 4", Mol. Phys. 98, 879 (2000).
  • 875. D. Scheschkewitz, A. Ghaffari, P. Amseis, M. Unverzagt, G. Subramanian, M. Hofmann, P. R. Schleyer, H. F. Schaefer, G. Geiseler, W. Massa, and A. Berndt, "Bishomoaromatic 1,2,4-Triboracyclopentane Dianions: Strong Three-Center/Two-Electron Bonds Among Three Boron Atoms", Angew. Chem. Int. Ed. 39, 1272 (2000).
  • 876. C. J. Barden, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Homonuclear 3d Transition-Metal Diatomics: A Systematic Density Functional Theory Study", J. Chem. Phys. 113, 690 (2000).
  • 877. A. Wittkopp, M. Prall, P. R. Schreiner, and H. F. Schaefer, "Is SH4, the Simplest 10 S-4 Sulfurane, Isolable?", Reinhart Ahrichs Special Issue, Phys. Chem. Chem. Phys. 2, 2239 (2000).
  • 878. C. J. Barden and H. F. Schaefer, "The Singlet-Triplet Separation in Dichlorocarbene: A Surprising Difference between Theory and Experiment", J. Chem. Phys. 112, 6515 (2000).
  • 879. Y. Yamaguchi, S. T. Brown, N. D. K. Petraco, and H. F. Schaefer, "The 2-Silaketenyl Radical (HCSiO): Ground and First Excited Electronic States", Norman L. Allinger Special Issue, J. Mol. Struct. 556, 293 (2000).
  • 880. M. L. Leininger, W. D. Allen, H. F. Schaefer, and C. D. Sherrill, "Is Møller-Plesset Perturbation Theory a Convergent Ab Initio Method?", J. Chem. Phys. 112, 9213 (2000).
  • 881. B. K. Decker, N. G. Adams, L. M. Babcock, T. D. Crawford, and H. F. Schaefer, "Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+ System. The Proton Affinity of HSO", J. Phys. Chem. A 104, 4636 (2000).
  • 882. Y. Xie and H. F. Schaefer, "The Puzzling Infrared Spectra of the Nitric Oxide Dimer Radical Cation: A Systematic Application of Brueckner Methods", Mol. Phys. 98, 955 (2000).
  • 883. S. S. Wesolowski, E. F. Valeev, R. A. King, V. Baranovski, and H. F. Schaefer, "The Not-So-Peculiar Case of Calcium Oxide: A Weakness in Atomic Natural Orbital Basis Sets for Calcium", Charlotte Frocese Fischer Special Issue, Mol. Phys. 98, 1227 (2000).
  • 884. J. M. Gonzales, R. A. King, and H. F. Schaefer, "Analyses of the ScO- and ScO-2 Photoelectron Spectra,", J. Chem. Phys. 113, 567 (2000).
  • 885. S. S. Wesolowski, R. A. King, H. F. Schaefer, and M. A. Duncan, "Coupled Cluster Electronic Spectra for the Ca+-Acetylene ? Complex and Comparisons to its Alkaline Earth Analogs", J. Chem. Phys. 113, 701 (2000).
  • 887. H. F. Bettinger, P. R. Schleyer, P. R. Schreiner, H. F. Schaefer, R. I. Kaiser, and Y. T. Lee, "The Reaction of Benzene with Ground State Carbon Atom, C(3Pj)", J. Chem. Phys. 113, 4250 (2000).
  • 888. N. D. K. Petraco, S. T. Brown, Y. Yamaguchi, and H. F. Schaefer, "The 2-Silaketenylidene (CSiO) Radical: Electronic Structure of the X~ 3?- and ~A 3? States", J. Phys. Chem. A 104, 10165 (2000).
  • 890. Y. Xie, H. F. Schaefer, and R. B. King, "Binuclear Homoleptic Iron Carbonyls: Incorporation of Formal Iron-Iron Single, Double, Triple, and Quadruple Bonds, Fe2(CO)x, (x=9, 8, 7, 6)", J. Am. Chem. Soc. 122, 8746 (2000).
  • 891. E. F. Valeev and H. F. Schaefer, "Evaluation of Two-Electron Integrals for Explicit r12 Theories", J. Chem. Phys. 113, 3990 (2000).
  • 892. S.-J. Kim and H. F. Schaefer, "Dimethyldioxirane, Carbonyl Oxide, and the Transition State Connecting Them: Electronic Structures, Relative Energies, and Vibrational Frequencies", J. Phys. Chem. A 104, 7892 (2000).
  • 893. J. C. Rienstra-Kiracofe, W. D. Allen, and H. F. Schaefer, "The C2H5+O2 Reaction Mechanism: High-Level Ab Initio Characterizations", J. Phys. Chem. A 104, 9823 (2000).
  • 895. C. Pak, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Electron Affinities of Silicon Hydrides: SiHn (n =0-4) and Si2Hn(n=0-6)", J. Phys. Chem. A 104, 11232 (2000).
  • 896. M. Hofmann and H. F. Schaefer, "Structure and Reactivity of the Vinylcyclopropane Radical Cation", Alfred Bauder Special Issue, J. Mol. Struct. 599, 95 (2001).
  • 897. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "A Theoretical Approach to the Single-Source Precursor Concept: Quantum Chemical Modeling of Gas Phase Reactions", J. Crystal Growth 222, 170 (2001).
  • 898. R. I. Kaiser, C. C. Chiong, O. Asvany, Y. T. Lee, F. Stahl, P. R. Schleyer, and H. F. Schaefer, "Chemical Dynamics of d1-Methyldiacetylene (CH3CCCCD; X 1A'1) and d1-Ethynylallene (H2CCCH(C2D); X 1A') Formation from Reaction of C2D(X 2?+<", J. Chem. Phys. 114, 3488 (2001).
  • 899. R. A. King, H. P. Luthi, H. F. Schaefer, F. Glarner, and U. Burger, "The Photohydration of N-Alkylpyridinium Salts, Interplay between Theory and Experiment", Chem. Eur. J. 7, 1734 (2001).
  • 900. F. Stahl, P. R. Schleyer, H. F. Bettinger, R. I. Kaiser, Y. T. Lee, and H. F. Schaefer, "Reaction of the Ethynyl Radical, C2H, with Methylacetylene, CH3CCH, Under Single Collision Conditions: Implications for Astrochemistry", J. Chem. Phys. 114, 3476 (2001).
  • 901. C. J. Barden and H. F. Schaefer, "Quantum Chemistry in the Twenty-First Century", Pure Appl. Chem. 72, 1405 (2000).
  • 902. N. R. Brinkman, S. S. Wesolowski, and H. F. Schaefer, "Coupled-Cluster Characterization of the Ground and Excited States of the CH2N and CH2P Radicals", J. Chem. Phys. 114, 3055 (2001).
  • 903. J. P. Kenny, R. B. King, and H. F. Schaefer, "Cobalt-Cobalt Multiple Bonds in Homoleptic Carbonyls? Co2(CO)x (x=8,7,6,5) Structures, Energetics, and Vibrational Spectra", Inorganic Chem. 40, 900 (2001).
  • 904. J. C. Rienstra-Kiracofe, C. J. Barden, S. T. Brown, and H. F. Schaefer, "On the Electron Affinities of Polycyclic Aromatic Hydrocarbons", J. Phys. Chem. A 105, 524 (2001).
  • 905. L. Sari, J. M. Gonzales, Y. Yamaguchi, and H. F. Schaefer, "The X~ 2? and A~ 2?+ Electronic States of the HCSi Radical: Characterization of the Renner-Teller Effect in the Ground State", J. Chem. Phys. 114, 4472 (2001).
  • 906. E. F. Valeev, A. G. Csaszar, W. D. Allen, and H. F. Schaefer, "MP2 Limit for the Barrier to Linearity of Water", J. Chem. Phys. 114, 2875 (2001).
  • 907. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. I. Thermodynamics of Elimination Reactions", J. Phys. Chem. A 105, 3240 (2001).
  • 908. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "DFT Modeling of Chemical Vapor Deposition of GaN from Oganogallium Precursors. II. Structures of the Oligomers and Thermodynamics of the Association Processes", J. Phys. Chem. A 105, 3249 (2001).
  • 909. N. R. Brinkman, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "Electron Affinities of Cyano-Substituted Ethylenes", Mol. Phys. 99, 663 (2001).
  • 910. E. F. Valeev, W. D. Allen, H. F. Schaefer, A. G. Csaszar, and A. L. L. East, "Interlocking Triplet Electronic States of Isocyanic Acid: Sources of Nonadiabatic Photofragmentation Dynamics", J. Phys. Chem. A 105, 2716 (2001).
  • 911. I. S. Ignatyev, H. F. Schaefer, and P. R. Schleyer, "Triplet States of Carbenium and Silylium Cations", Chem. Phys. Lett. 337, 158 (2001).
  • 912. Q. Li, G. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Structures, Thermochemistry, and Electron Affinities of the Disilicon Fluorides, Si2Fn/Si2Fn- (n = 1 - 6)", Mol. Phys. 99, 1053 (2001).
  • 913. H. L. Woodcock, D. Moran, P. R. Schleyer, and H. F. Schaefer, "The Almost Bottleable Triplet Carbene: 2,6-dibromo-4-tert-butyl-2',6'-bistrifluoromethyl-4'-isopropyldiphenylcarbene", J. Am. Chem. Soc. 123, 4331 (2001).
  • 914. S. S. Wesolowski, M. L. Leininger, P. S. Pentchev, and H. F. Schaefer, "The Electron Affinities of the DNA and RNA Bases", J. Am. Chem. Soc. 123, 4023 (2001).
  • 915. K. W. Sattelmeyer, H. F. Schaefer, and J. F. Stanton, "The Equilibrium Structure of the Ammonium Radical Rydberg Ground State", J. Chem. Phys. 114, 9863 (2001).
  • 916. H. L. Woodcock, S. S. Wesolowski, Y. Yamaguchi, and H. F. Schaefer, "A Systematic Study of the X~ 2B1, A~ 2A1, and B~ 2B2 States of the Neutral Radical PH2", J. Phys. Chem. A 105, 5037 (2001).
  • 917. M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, "Systematic Study of Diagonalization Methods for Configuration Interaction Matrices", J. Comput. Chem. 22, 1574 (2001).
  • 918. H. F. Schaefer, "Computers and Molecular Quantum Mechanics: 1965-2001, A Personal Perspective", J. Mol. Struct. 573, 129 (2001).
  • 919. I. S. Ignatyev and H. F. Schaefer, "The Role of Hexacoordinated Silicon Intermediates in the Hydrolysis and Racemization Reactions of Silyl Halides", Organometallics 20, 3113 (2001).
  • 920. C. Pak, S. S. Wesolowski, J. C. Rienstra-Kiracofe, Y. Yamaguchi, and H. F. Schaefer, "What is the True Electronic Ground State of the Disilaethynyl Radical (SiSiH): 2B1 or 2A1?", J. Chem. Phys. 115, 2157 (2001).
  • 921. I. Ignatyev and H. F. Schaefer, "Stable Hexacoordinated Neutral Complexes Between Silyl Halides and Two Water or Two Ammonia Molecules: SiX4Y2(X=H, F, Cl; Y=H2O, NH3)", J. Phys. Chem. A 105, 7665 (2001).
  • 923. J. P. Kenny, K. M. Krueger, J. C. Rienstra-Kiracofe, and H. F. Schaefer, "C5H4: Pyramidane and Its Low Lying Isomers", J. Phys. Chem. A 105, 7745 (2001).
  • 924. L. Sari, Y. Yamaguchi, and H. F. Schaefer, "Coupled Cluster Study of the X~ 2? and à 2?+ Electronic States of the HCGe Radical: Renner-Teller Splitting and the Effects of Relativistic Corrections", J. Chem. Phys. 115, 5934 (2001).
  • 925. Q. Li, G. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Molecules for Materials: Structures, Thermochemistry, and Electron Affinities of the Digermanium Fluorides, Ge2Fn/Ge2Fn- (n= 1-6)", Phys. Chem. Chem. Phys. 3, 179 (2002).
  • 926. B. G. Rocque, J. M. Gonzales, and H. F. Schaefer, "An Analysis of the Conformers of 1,5-Hexadiene", Ernest R. Davidson Special Issue, Mol. Phys. 100, 441 (2002).
  • 927. G. S. Tschumper, M. Quack, M. L. Leininger, B. C. Hoffman, E. F. Valeev, and H. F. Schaefer, "Anchoring the Water Dimer Potential Energy Surface with Explicity Correlated Computations and Focal Point Analyses", J. Chem. Phys. 116, 690 (2002).
  • 928. Q. Li, Y. Liu, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Homoleptic Copper Carbonyls Cu2(CO)x (x=1 -6): Remarkable Structures Contrasting Metal-Metal Multiple Bonding with Low-Dimensional Copper Bonding Manifolds", Inorg. Chem. 40, 5842 (2001).
  • 929. H. F. Schaefer and R. B. King, "Unsaturated Binuclear Homoleptic Metal Carbonyls M2(CO)x (M=Fe, Co, Ni; x=5, 6, 7, 8): Are Multiple Bonds Between Transition Metals Possible for These Molecules?", Pure Appl. Chem. 73, 1059 (2001).
  • 930. S. S. Wesolowski, N. R. Brinkmann, E. F. Valeev, H. F. Schaefer, M. P. Repasky, and W. L. Jorgensen, "Three vs. Four Coordinate Phosphorus in the Gas Phase and in Solution: Treacherous Relative Energies for Phosphine Oxide and Phosphinous Acid", J. Chem. Phys. 116, 112 (2002).
  • 931. A. Y. Timoshkin, H. F. Bettinger, and H. F. Schaefer, "Ring, Chain, and Cluster Compounds in the Cl-Ga-N-H System", Inorg. Chem. 41, 738 (2002).
  • 932. R. I. Kaiser, T. N. Le, T. L. Nguyen, A. M. Mebel, N. Balucani, Y. T. Lee, F. Stahl, P. R. Schleyer, and H. F. Schaefer, "A Combined Crossed Molecular Beam and Ab Initio Investigation of C2 and C3 Elementary Reactions with Unsaturated Hydrocarbons – Pathways to Hydrogen Deficient Radicals in Combustion Flames", Faraday Discuss. 119, 51 (2001).
  • 933. I. Hahndorf, Y. T. Lee, R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schreiner, P. R. Schleyer, W. D. Allen, and H. F. Schaefer, "A Combined Crossed Beam, Ab Initio, and Rice-Ramsperger-Kassel-Marcus Investigation of the Reaction of Carbon Atoms C(3Pj) with Benzene, C6H6 (X 1A1g) and d6-Benzene, C6J. Chem. Phys. 116, 3248 (2002).
  • 934. J. C. Rienstra-Kiracofe, G. S. Tschumper, H. F. Schaefer, S. Nandi, and G. B. Ellison, "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations", Chem. Rev. 102, 231 (2002).
  • 935. J. M. Gonzales, R. S. Cox, S. T. Brown, W. D. Allen, and H. F. Schaefer, "Assessment of Density Functional Theory for Model Sn2 Reactions: CH3X + F- (X=F, Cl, CN, OH, SH, NH2, PH2)", J. Phys. Chem. A 105, 11327 (2001).
  • 936. N. A. Richardson, Y. Xie, R. B. King, and H. F. Schaefer, "The Flat Potential Energy Surface of the Saturated Binuclear Homoleptic Chromium Carbonyl: Cr2(CO)11 with One, Two and Three Bridging Carbonyls. Comparison with the Well Known HCr2(CO)10- Species an", J. Phys. Chem. A 105, 11134 (2001).
  • 937. P. Jensen, S. S. Wesolowski, N. R. Brinkmann, N. A. Richardson, Y. Yamaguchi, H. F. Schaefer, and P. R. Bunker, "A Theoretical Study of ~a 4A2 CH2+", J. Mol. Spectrosc. 211, 254 (2002).
  • 938. N. H. Martin, J. D. Brown, K. H. Nance, H. F. Schaefer, P. R. Schleyer, Z.-X. Wang, and H. L. Woodcock, "Analysis of the Origin of Through-Space Proton NMR Deshielding by Selected Organic Functional Groups", Org. Lett. 3, 3823 (2001).
  • 939. N. R. Brinkman, N. A. Richardson, S. S. Wesolowski, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the X~ 2A1 and a~ 4A2 Electronic States of CH2+", Chem. Phys. Lett. 352, 505 (2002).
  • 940. N. R. Brinkmann, H. F. Schaefer, C. T. Sanderson, and C. Kutal, "Can the Radical Anion of Alkyl-2-Cyanoacrylates Initiate Anionic Polymerization of these Instant Adhesive Monomers?", J. Phys. Chem. A 106, 847 (2002).
  • 941. B. Galabov, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer, "High Level Ab Initio Quantum Mechanical Predictions of Infrared Intensities", J. Phys. Chem. A 106, 819 (2002).
  • 942. L. Vereecken, J. Peeters, H. F. Bettinger, R. I. Kaiser, P. R. Schleyer, and H. F. Schaefer, "Reaction of Phenyl Radicals with Propyne", J. Am. Chem. Soc. 124, 2781 (2002).
  • 943. S. T. Brown, N. D. K. Petraco, Y. Yamaguchi, and H. F. Schaefer, "~X 3σ- and ~A 3π Electronic States of Linear Disilaketenylidene (SiSiO): Analysis of the Renner Effect in the ~A 3? State. Comparison with the Analogous Multiple Bonded Systems SiCO, CSiO, and CCO", Special Issue on p-Block Elements, Polyhedron 21, 599 (2002).
  • 944. L. Horný, N. D. K. Petraco, C. Pak, and H. F. Schaefer, "What Is the Nature of Polyacetylene Neutral and Anionic Chains HC2nH and HC2nH- (n=6-12) That Have Been Recently Observed in Neon Matrices?", J. Am. Chem. Soc. 124, 5861 (2002).
  • 945. M. R. Hoffmann, C. D. Sherrill, M. L. Leininger, and H. F. Schaefer, "Optimization of MCSCF Excited States Using Directions of Negative Curavature", Chem. Phys. Lett. 355, 183 (2002).
  • 946. D. Moran, F. Stahl, E. D. Jemmis, H. F. Schaefer, and P. R. Schleyer, "Structures, Stabilities and Ionization Potentials of Dodecahedrane Endohedral Complexes", J. Phys. Chem. A 106, 5144 (2002).
  • 947. B. Galabov, J. P. Kenny, H. F. Schaefer, and J. R. Durig, "Conformational Stability of 3-Fluoropropene: A Challenging Problem for Both Theory and Experiment", J. Phys. Chem. A 106, 3625 (2002).
  • 948. R. I. Kaiser, F. Stahl, P. R. Schleyer, and H. F. Schaefer, "Atomic and Molecular Hydrogen Elimination in the Crossed Beam Reaction of d1-Ethynyl Radicals C2D(X 2?+) with Acetylene, C2H2(X 1?g+): Dynamics of d1-Diace", Phys. Chem. Chem. Phys. 4, 2950 (2002).
  • 949. N. D. K. Petraco, W. D. Allen, and H. F. Schaefer, "The Fragmentation Path for Hydrogen Dissociation from Methoxy Radical", J. Chem. Phys. 116, 10229 (2002).
  • 950. F. Stahl, P. R. Schleyer, H. F. Schaefer, and R. I. Kaiser, "The Reactions of Ethynyl Radicals as a Source of C4 and C5 Hydrocarbons in Titan's Atmosphere", Planetary and Space Science 50, 685 (2002).
  • 951. K. W. Sattelmeyer, H. F. Schaefer, and J. F. Stanton, "The Global Minimum Structure of SiC3: The Controversy Continues", J. Chem. Phys. 116, 9151 (2002).
  • 953. A. Y. Timoshkin, E. I. Davydova, T. N. Sevastianova, A. V. Suvorov, and H. F. Schaefer, "Relationship Between the Energy of the Donor-Acceptor Bond and the Reorganization Energy in Molecular Complexes", Int. J. Quantum Chem. 88, 436 (2002).
  • 954. Q. Li, R. Lu, Y. Xie, and H. F. Schaefer, "Molecules for Materials: Germanium Hydride Radicals and Anions. Molecular Structures, Electron Affinities, and Thermochemistry of GeHn/GeH-n (n = 0 - 4) and Ge2Hn/Ge2H-nJ. Comput. Chem. 23, 1642 (2002).
  • 955. C. Pak, Y. Xie, and H. F. Schaefer, "Electron Affinities of the Dibromine Oxides", Megumu Yoshimine Memorial, Mol. Phys. 101, 211 (2003).
  • 956. N. A. Richardson, S. S. Wesolowski, and H. F. Schaefer, "Electron Affinity of the Guanine-Cytosine Base Pair and Neutral-Anion Structural Perturbations", J. Am. Chem. Soc. 124, 10163 (2002).
  • 957. C. J. Barden, P. Charbonneau, and H. F. Schaefer, "Group 13 - Group 16 Heterocubanes [RM(µ3-E)]4 (R = H, CH3; M = Al, Ga, In; E = O, S, Se, Te) and Group 13 Cubanes [RM(µ3-M)]4 (R = F, Cl, CH3, NO2; M = Al, Ga, In): A Structur", Organometallics 21, 3605 (2002).
  • 958. F. Stahl, P. R. Schleyer, H. Jiao, H. F. Schaefer, K. H. Cheu, and N. L. Allinger, "The Resurrection of Neutral Tris-Homoaromaticity", J. Org. Chem. 67, 6599 (2002).
  • 959. A. Y. Timoshkin and H. F. Schaefer, "From 'Parasitic' Association Toward the Stoichiometry Controlled Gas Phase Synthesis of Nanoparticles: A Theoretically Driven Challenge for Experimentalists", The Chemical Record 2, 319 (2002).
  • 960. M. S. Schuurman, C. Pak, and H. F. Schaefer, "What to Do About Unpaired Electrons? A Hydrocarbon Hexaradical with Three Closs Diradicals Linked by 1,3,5 - Trimethylbenzene as Ferromagnetic Coupler, with Comparison to Successively Ring-Closed Structures", J. Chem. Phys. 117, 7147 (2002).
  • 961. Q. Li, J. F. Zhao, Y. Xie, and H. F. Schaefer, "Electron Affinities, Molecular Structures, and Thermochemistry of the Fluorine, Chlorine, and Bromine Substituted Methyl Radicals", Invited Article, Mol. Phys. 100, 3615 (2002).
  • 962. K. W. Sattelmeyer and H. F. Schaefer, "The v5 Vibrational Frequency of the Vinyl Radical: Conflict Between Theory and Experiment", J. Chem. Phys. 117, 7914 (2002).
  • 963. N. D. K. Petraco, L. Horný, I. Hubac, and H. F. Schaefer, "Brillouin-Wigner Coupled Cluster Theory. Fock Space Approach", J. Chem. Phys. 117, 9580 (2002).
  • 964. Y. Xie, W. Wang, K. Fan, and H. F. Schaefer, "The Ring Structure of the NO Dimer Radical Cation: A Possible New Assignment of the Mysterious IR Absorption at 1424 cm-1", J. Chem. Phys. 117, 9727 (2002).
  • 965. Z.-F. Xu, Y. Xie, W.-L. Feng, and H. F. Schaefer, "Systematic Investigation of Electronic and Molecular Structures of the First Transition Metal Series Metallocenes M(C5H5)2, (M=V, Cr, Mn, Fe, Co, and Ni)", J. Phys. Chem. A 107, 2716 (2003).
  • 966. Y. Xie and H. F. Schaefer, "The Characterization of Metal-Metal Bonds in Binuclear Homoleptic Transition Metal Carbonyls. The Compliance Matrix", Sigrid Peyerimhoff Special Issue, Z. Phys. Chem. 217, 189 (2003).
  • 967. H. L. Woodcock, M. Hodoscek, P. Sherwood, Y. S. Lee, H. F. Schaefer, and B. R. Brooks, "Exploring the QM/MM Replica Path Method: A Pathway Optimization of the Chorismate to Prephenate Claisen Rearrangement Catalyzed by Chorismate Mutase", Theor. Chem. Acc. 109, 140 (2003).
  • 968. L. Sari, K. A. Peterson, Y. Yamaguchi, and H. F. Schaefer, "An L-Shaped Equilibrium Geometry for Germanium Dicarbide (GeC2)? Interesting Effects of Zero-Point Vibration, Scalar Relativity, and Core-Valence Correlation", J. Chem. Phys. 117, 10008 (2002).
  • 969. S. Lu, W. Xe, Q. Li, Y. Xie, and H. F. Schaefer, "Molecular Structures and Electron Affinities for the Chlorine Oxides ClOO, ClOOO, and ClO3(C3v)", J. Phys. Chem. A 106, 12324 (2002).
  • 970. L. Horný, N. D. K. Petraco, and H. F. Schaefer, "Odd Carbon Long Linear Chains HC2n+1H (n = 4 -11): Properties of the Neutrals and Radical Anions", J. Am. Chem. Soc. 124, 14716 (2002).
  • 972. G. Gregoire, N. R. Brinkmann, D. van Heijnsbergen, H. F. Schaefer, and M. A. Duncan, "Infrared Photodissociation Spectroscopy of Mg+(CO2)n and Mg+(CO2)n Ar Clusters", J. Phys. Chem. A 107, 218 (2003).
  • 973. W. Xu, G. Li, G. Yu, Y. Zhao, Q. Li, and H. F. Schaefer, "The Arsenic Fluorides AsFn (n = 1 - 6) and their Anions: Structures, Thermochemistry, and Electron Affinities", J. Phys. Chem. A 107, 258 (2003).
  • 974. J. M. Gonzales, C. J. Barden, S. T. Brown, P. R. Schleyer, and H. F. Schaefer, "Cyclopentadiene Annulated Polycyclic Aromatic Hydrocarbons: Investigations of Electron Affinities", J. Am. Chem. Soc. 125, 1064 (2003).
  • 975. Y. Yamaguchi, L. Sari, S. S. Wesolowski, K. W. Sattelmeyer, and H. F. Schaefer, "Characterization of the X~ 1?+, a~ 3?, and A~ 1? Electronic States of BBO", Graham Richards Issue, Mol. Phys. 101, 1273 (2003).
  • 976. Y. Xie, H. F. Schaefer, and F. A. Cotton, "The Radical Anions and the Electron Affinities of Perfluorinated Benzene, Naphthalene, and Anthracene", Chem. Commun. 0, 102 (2003).
  • 977. H. L. Woodcock, H. F. Schaefer, and P. R. Schreiner, "The Problematic Energy Differences Between Cumulenes and Poly-ynes: Does this Point to a Systematic Improvement of Density Functional Theory?", J. Phys. Chem. A 106, 11923 (2002).
  • 978. N. A. Richardson, S. S. Wesolowski, and H. F. Schaefer, "The Adenine-Thymine Base Pair Radical Anion: Adding an Electron Results in Major Structural Changes", J. Phys. Chem. B 107, 848 (2003).
  • 979. S. Ilieva, B. Galabov, D. G. Musaev, K. Morokuma, and H. F. Schaefer, "Computational Study of the Aminolysis of Esters. The Reaction of Methylformate with Ammonia", J. Org. Chem. 68, 1496 (2003).
  • 980. J. P. Kenny, W. D. Allen, and H. F. Schaefer, "Complete Basis Set Limit Studies of Conventional and R12 Correlation Methods: The Silicon Dicarbide (SiC2) Barrier to Linearity", J. Chem. Phys. 118, 7353 (2003).
  • 981. S. Li, N. A. Richardson, Y. Xie, R. B. King, and H. F. Schaefer, "The Rule Breaking Cr2(CO)10. A 17 Electron System or a Cr=Cr Double Bond?", Faraday Discuss. 124, 315 (2003).
  • 982. A. A. Fokin, P. R. Schreiner, S. I. Kozhushkov, K. Sattelmeyer, H. F. Schaefer, and A. de Meijere, "Delocalization in Sigma Radical Cations: The Intriguing Structures of Ionized [n] Rotanes", Org. Lett. 5, 697 (2003).
  • 983. C. Pak, L. Sari, J. C. Rienstra-Kiracofe, S. S. Wesolowski, L. Horný, Y. Yamaguchi, and H. F. Schaefer, "Theoretical Characterization of the Disilaethynyl Anion (Si2H-)", J. Chem. Phys. 118, 7256 (2003).
  • 984. E. F. Valeev, W. D. Allen, R. Hernandez, C. D. Sherrill, and H. F. Schaefer, "On the Accuracy of Atomic Orbital Expansion Methods: Explicit Effects of k Functions on Atomic and Molecular Energies", J. Chem. Phys. 118, 8594 (2003).
  • 985. D. Moran, K. Sukcharoenhphon, R. Puchta, H. F. Schaefer, P. R. Schleyer, and C. D. Hoff, "The 2-Pyridinethiol/2-Pyridinethione Tautomeric Equilibrium. A Comparative Experimental and Computational Study", J. Org. Chem. 67, 9061 (2002).
  • 986. R. Guo, K. Balasubramanian, and H. F. Schaefer, "The Treacherous Potential Energy Hypersurface of AgSiO", J. Chem. Phys. 118, 10623 (2003).
  • 987. J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, and H. F. Schaefer, "Definitive ab Initio Studies of Model SN2 Reactions CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)", Chem. Eur. J. 9, 2173 (2003).
  • 988. D. Moran, F. Stahl, H. F. Bettinger, H. F. Schaefer, and P. R. Scheleyer, "Toward Graphite: Magnetic Properties of Large Polybenzenoid Hydrocarbons", J. Am. Chem. Soc. 125, 6746 (2003).
  • 989. B. Papas, S. Wang, N. DeYonker, and H. F. Schaefer, "The Naphthalenyl, Anthracenyl, Tetracenyl, and Pentacenyl Radicals, and their Anions", J. Phys. Chem. A 107, 6311 (2003).
  • 990. A. Y. Timoshkin and H. F. Schaefer, "Fascinating Transformations of Donor-Acceptor Complexes of Group 13 Metal (Al, Ga, In) Derivatives with Nitriles and Isonitriles: From Monomeric Cyanides to Rings and Cages", J. Am. Chem. Soc. 125, 9998 (2003).
  • 991. R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schleyer, and H. F. Schaefer, "Elementary Reactions of the Phenyl Radical, C6H5, with C3H4 Isomers, and of Benzene, C6H6, with Atomic Carbon in Extraterrestrial Environments", Astronomy and Astrophysics 406, 385 (2003).
  • 992. H. F. Schaefer, "Science and Christianity: Conflict or Coherence? (The University of Georgia, Athens, Georgia, 2004). 204 pages.",
  • 993. Y. Xie, J. H. Jang, R. B. King, and H. F. Schaefer, "Binuclear Homoleptic Manganese Carbonyls: Mn2(CO)x, (x = 10,9,8,7)", Inorg. Chem. 42, 5219 (2003).
  • 994. L. Sari, M. C. McCarthy, H. F. Schaefer, and P. Thaddeus, "Mono- and Di-Bridged Isomers of Si2H3 and Si2H4: the True Ground State Global Minima. Theory and Experiment in Concert", J. Am. Chem. Soc. 125, 11409 (2003).
  • 995. J. D. Larkin, D. Moran, and H. F. Schaefer, "Molecular Structures and Energetics of the Neutral Aluminum-Trimethylaluminum Complex: An Al-Al Global Minimum?", Chem. Phys. Lett. 378, 65 (2003).
  • 996. K. Sattelmeyer, H. F. Schaefer, and J. F. Stanton, "Use of 2h and 3h-p- like Coupled-Cluster Tamm-Dancoff Approaches for the Equilibrium Properties of Ozone", Chem. Phys. Lett. 378, 42 (2003).
  • 997. R. S. Walters, N. R. Brinkmann, H. F. Schaefer, and M. A. Duncan, "Infrared Spectroscopy of Mass-Selected Al+(CO2)n and Al+(CO2)n Ar Clusters", J. Phys. Chem. A 107, 7396 (2003).
  • 998. L. Sari, Y. Yamaguchi, and H. F. Schaefer, "The 3Σ- and 3Π States of GeC and GeSi: The Problematic Dissociation Energy of GeC", J. Chem. Phys. 119, 8266 (2003).
  • 999. G. Yan, N. R. Brinkmann, and H. F. Schaefer, "Energetics and Structures of Adamantane and the 1-and 2-Adamantyl Radicals, Cations, and Anions", J. Phys. Chem. A 107, 9479 (2003).
  • 1000. D. Moran, H. L. Woodcock, Z. Chen, H. F. Schaefer, and P. R. Schleyer, "On the Viability of Small Endohedral Hydrocarbon Cage Complexes: X@C4H4, X@C8H8, X@C8H4, X@C10H16, X@C112H12, and X@C16H16", J. Am. Chem. Soc. 125, 11442 (2003).
  • 1001. N. R. Brinkmann and H. F. Schaefer, "The SF-6 Enigma for Density Functional Theory: Is the KMLYP Functional a Reasonable Solution for this Problematic Anion?", Chem. Phys. Lett. 381, 123 (2003).
  • 1002. Q. Li, S. Lu, Y. Xie, P. R. Schleyer, and H. F. Schaefer, "Molecular Structures, Thermochemistry, and Electron Affinities for the Dichlorine Oxides: Cl2On/Cl2On- (n = 1 - 4)", Int. J. Quantum Chem. 95, 731 (2003).
  • 1003. L. Horný, K. W. Sattelmeyer, and H. F. Schaefer, "The Elusive Electron Affinity of ClF", J. Chem. Phys. 119, 11615 (2003).
  • 1004. S. Li, N. A. Richardson, R. B. King, and H. F. Schaefer, "Chromium-Chromium Multiple Bonding in Cr2(CO)9", J. Phys. Chem. A 107, 10118 (2003).
  • 1005. L. T. M. Profeta, J. D. Larkin, and H. F. Schaefer, "The Thymine Radicals and their Respective Anions: Molecular Structures and Electron Affinities", Mol. Phys. 101, 3277 (2003).
  • 1006. N. R. Brinkmann, G. S. Tschumper, G. Yan, and H. F. Schaefer, "An Alternate Mechanism for the Dimerization of Formic Acid", J. Phys. Chem. A 107, 10208 (2003).
  • 1007. S. Li, K. W. Sattelmeyer, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the Three Lowest-Lying Singlet Electronic States of AlOH", J. Chem. Phys. 119, 12830 (2003).
  • 1008. G. N. Srinivas, A. Anoop, E. D. Jemmis, T. P. Hamilton, K. Lammertsma, J. Leszczynski, and H. F. Schaefer, "Non-Planarity at Tri-Coordinated Aluminum and Gallium! Novel Structures for X3Hnm (X = B, Al, Ga; n = 3, m = -2; n = 4, m = -1; n = 5, m = 0; n = 6, m = +1)", J. Am. Chem. Soc. 125, 16397 (2003).
  • 1010. N. A. Richardson, Y. Yamaguchi, and H. F. Schaefer, "Isomerization of the Newly Discovered Interstellar Molecule SiCN to SiNC Through Two Transition States", J. Chem. Phys. 119, 12946 (2003).
  • 1011. N. J. DeYonker, Y. Yamaguchi, W. D. Allen, C. Pak, and H. F. Schaefer, "Low-Lying Electronic States of FeCN and FeNC: A Theoretical Journey into Isomerization and Quartet/Sextet Competition", J. Chem. Phys. 120, 4726 (2004).
  • 1012. K. W. Sattelmeyer, Y. Yamaguchi, and H. F. Schaefer, "Energetics of the Low-Lying Isomers of HCCO", Chem. Phys. Lett. 383, 266 (2004).
  • 1013. A. C. Simmonett, S. E. Wheeler, and H. F. Schaefer, "The Vinyl Radical and Fluorinated Vinyl Radicals, C2H3-nFn (n = 0 - 3), and Corresponding Anions: Comparison with the Isoelectronic Complexes [X•••YC≡CZ]-", J. Phys. Chem. A 108, 1608 (2004).
  • 1014. L. D. Speakman, B. N. Papas, H. L. Woodcock, and H. F. Schaefer, "A Reinterpretation of Microwave and Infrared Spectroscopic Studies of Benzaldehyde", J. Chem. Phys. 120, 4247 (2004).
  • 1015. S. E. Wheeler, K. W. Sattelmeyer, P. R. Schleyer, and H. F. Schaefer, "Dissociation Energies of Small Lithium Clusters (Lin) and Hydrogenated Lithium Clusters (LinH)", J. Chem. Phys. 120, 4683 (2004).
  • 1016. Y. Zhao, W. Xu, Q. Li, Y. Xie, and H. F. Schaefer, "The Arsenic Clusters Asn (n=1-5) and their Anions: Structures, Thermochemistry, and Electron Affinities", J. Comput. Chem. 25, 907 (2004).
  • 1017. L. Gong, Q. Li, W. Xu, Y. Xie, and H. F. Schaefer, "Novel Interhalogen Molecules: Structures, Thermochemistry, and Electron Affinities of the Dibromine Fluorides Br2Fn/Br2Fn- (n = 1 - 6)", J. Phys. Chem. A 108, 3598 (2004).
  • 1018. R. L. DeKock, M. J. McGuire, P. Piecuch, W. D. Allen, H. F. Schaefer, K. Kowalski, S. A. Spronk, D. B. Lawson, and S. L. Laursen, "The Electronic Structure and Vibrational Spectrum of trans-HNOO", J. Phys. Chem. A 108, 2893 (2004).
  • 1019. M. Schuurman, S. Muir, W. D. Allen, and H. F. Schaefer, "Toward Subchemical Accuracy in Computational Thermochemistry: Focal Point Analysis of the Heat of Formation of NCO and [H, N, C, O] Isomers", J. Chem. Phys. 120, 11586 (2004).
  • 1020. N. A. Richardson, S. Wang, and H. F. Schaefer, "DNA Nucleosides and their Radical Anions: Molecular Structures and Electron Affinities", J. Am. Chem. Soc. 126, 4404 (2004).
  • 1021. F. A. Evangelista, A. Paul, and H. F. Schaefer, "Radicals Derived from Adenine: Prediction of Large Electron Affinities with a Considerable Spread", J. Phys. Chem. A 108, 3565 (2004).
  • 1022. A. Y. Timoshkin and H. F. Schaefer, "Structural and Thermodynamic Properties of Group 13 Imidometallanes and their Heavier Analogs", Inorg. Chem. 43, 3080 (2004).
  • 1023. Y. Yamaguchi and H. F. Schaefer, "The Diazocarbene (CNN) Molecule: Characterization of the X 3Σ- and A 3Π Electronic States", J. Chem. Phys. 120, 9536 (2004).
  • 1024. W. Xu, Y. Zhao, Q. Li, Y. Xie, and H. F. Schaefer, "The Germanium Clusters Gen(n=1-6) and their Anions: Structures, Thermochemistry, and Electron Affinities", Mol. Phys. 102, 579 (2004).
  • 1025. P. P. Bera, L. Horný, and H. F. Schaefer, "Cyclic Pefluorocarbon Radicals Having High Global Warming Potentials (GWPs): Structures, Electron Affinities and Vibrational Frequencies", J. Am. Chem. Soc. 126, 6692 (2004).
  • 1026. J. B. Jaeger, T. D. Jaeger, N. R. Brinkmann, H. F. Schaefer, and M. A. Duncan, "Infrared Photodissociation Spectroscopy of Si+(CO2)n and Si+(CO2)nAr Complexes: Evidence for Unanticipated Intracluster Reactions", Gerhard Herzberg Memorial, Can. J. Chem. 82, 934 (2004).
  • 1027. L. Horný, A. Paul, Y. Yamaguchi, and H. F. Schaefer, "The Low-Lying Excited Electronic States of NiCO", J. Chem. Phys. 121, 1412 (2004).
  • 1028. W. Xu, C. Xiao, Q. Li, Y. Xie, and H. F. Schaefer, "Structures, Thermochemistry, Vibrational Frequencies, and Integated Infrared Intensities of SF5CF3 and SF5CF3-, with Implications for Global Temperature Patterns", Mol. Phys. 102, 1415 (2004).
  • 1029. Q. Li, X. Feng, Y. Xie, and H. F. Schaefer, "Perfluoro Polycyclic Aromatic Hydrocarbon Radicals: C6F5, C10F7, and C14F9", J. Phys. Chem. A 108, 7071 (2004).
  • 1030. E. A. Berezovskaya, A. Y. Timoshkin, T. N. Sevastianova, A. D. Misharev, A. V. Suvorov, and H. F. Schaefer, "Gas Phase Complexes MX3•4,4'Bipy•M'X3: Experiment and Theory", J. Phys. Chem. B 108, 9561 (2004).
  • 1031. F. A. Evangelista and H. F. Schaefer, "Structures and Energetics of Adenosine Radicals: (2'-dAdo-H)•", J. Phys. Chem. A 108, 10258 (2004).
  • 1032. C. Wannere, K. Sattelmeyer, H. F. Schaefer, and P. R. Schleyer, "Aromaticity: The Alternating CC Bond Length Structure of [18] Annulene", Angew. Chem. 43, 2400 (2004).
  • 1033. S. Li, R. B. King, and H. F. Schaefer, "The Highly Unsaturated Binuclear Chromium Carbonyl Cr2(CO)8", J. Phys. Chem. A 108, 6879 (2004).
  • 1034. Y. Zhao, W. Xu, Q. Li, Y. Xie, and H. F. Schaefer, "The Gallium Clusters Gan (n = 1 - 6): Structures, Thermochemistry, and Electron Affinities", J. Phys. Chem. A 108, 7448 (2004).
  • 1035. A. Y. Timoshkin and H. F. Schaefer, "Spontaneous Gas-Phase Generation of Needle-Shaped Clusters Which Violate the Isolated Square Rule: A Facile Road to GaN Nanorods?", J. Am. Chem. Soc. 126, 12141 (2004).
  • 1036. S. E. Wheeler, W. D. Allen, and H. F. Schaefer, "Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5", J. Chem. Phys. 121, 8800 (2004).
  • 1037. J. D. Larkin and H. F. Schaefer, "The Ability of Silylenes to Bind Excess Electrons: Electron Affinities of SiX2 and SiXY Species (X, Y = H, CH3, F, Cl, Br)", J. Chem. Phys. 121, 9361 (2004).
  • 1038. A. Paul, C. S. Wannere, and H. F. Schaefer, "Do Linear Chain Perfloroalkanes Bind an Electron", J. Phys. Chem. A 108, 9428 (2004).
  • 1039. D. C. Clary, S. M. Colwell, and H. F. Schaefer, "Molecular Quantum Mechanics: Selected Papers of N. C. Handy, with Commentaries (Taylor & Francis, London, 2004), 294 pages", 0, 0 (2004).
  • 1040. I. S. Ignatyev and H. F. Schaefer, "Dihydrogen and Methane Elimination for Adducts Formed by the Interaction of Carbenium and Silylium Cations with Nucleophiles", J. Am. Chem. Soc. 126, 14515 (2004).
  • 1041. R. B. King, Y. Xie, H. F. Schaefer, N. A. Richardson, and S. Li, "Homoleptic Binuclear Chromium Carbonyls: Why Haven't They Been Synthesized as Stable Molecules?", F. Gordon A. Stone Special Issue, Inorganica Chimica Acta 358, 1442 (2005).
  • 1042. Q. Li, L. Gong, Y. Xie, and H. F. Schaefer, "Novel Bromine Oxyfluorides: Structures, Thermochemistry, and Electron Affinities of BrOFn/BrOFn- (n = 1 - 5)", Rodney J. Bartlett Special Issue, Mol. Phys. 103, 1995 (2005).
  • 1043. V. Kasalova and H. F. Schaefer, "Structures and Electron Affinities of the Di-Arsenic Fluorides As2Fn/As2Fn- (n = 1 - 8)", J. Comput. Chem. 26, 411 (2005).
  • 1044. Q. Li, L. Gong, Y. Xie, and H. F. Schaefer, "Hypervalency Avoided: Simple Substituted BrF3 and BrF5 Molecules. Structures, Thermochemistry, and Electron Affinities of the Bromine Hydrogen Fluorides HBrF2 and HBrF4", J. Am. Chem. Soc. 126, 14950 (2004).
  • 1045. J. Gu, Y. Xie, and H. F. Schaefer, "Glycosidic Bond Cleavage of Pyrimidine Nucleosides by Low-Energy Electrons: A Theoretical Rationale", J. Am. Chem. Soc. 127, 1053 (2005).
  • 1046. A. Y. Timoshkin and H. F. Schaefer, "Violation of the Isolated Square Rule for Group 13-15 Oligomers: Theoretical Prediction of a New Class of Inorganic Polymers", Inorg. Chem. 44, 843 (2005).
  • 1047. Y. Xie, H. F. Schaefer, and E. D. Jemmis, "Characteristics of Novel Sandwiched Beryllium, Magnesium, and Calcium Dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5", Chem. Phys. Lett. 402, 414 (2005).
  • 1048. Q. Li, X. Feng, Y. Xie, and H. F. Schaefer, "Perfluoroadamantane and its Negative Ion", J. Phys. Chem. A 109, 1454 (2005).
  • 1049. J. M. Turney, L. Sari, Y. Yamaguchi, and H. F. Schaefer, "The Singlet Electronic Ground State Isomers of Dialuminum Monoxide: AIOAI, AIAIO and the Transition State Connecting Them", J. Chem. Phys. 122, 94304 (2005).
  • 1050. Q. Luo, J. Li, Q. S. Li, S. Kim, S. E. Wheeler, Y. Xie, and H. F. Schaefer, "Electron Affinities of the Radicals Derived from Cytosine", Vladimir Bondybey Special Issue, Phys. Chem. Chem. Phys. 7, 861 (2005).
  • 1051. R. K. Sreeruttun, P. Ramasami, G. Yan, C. S. Wannere, P. R. Schleyer, and H. F. Schaefer, "The Alkylenthynyl Radicals, C=C-CnH2n+1(n=1-4), and their Anions", William L. Hase Special Issue, Int. J. Mass Spec. 241, 295 (2005).
  • 1052. Y. Xie, R. B. King, and H. F. Schaefer, "Vibrational Frequencies of the Homoleptic Cobalt Carbonyls: Co4(CO)12and Co6(CO)16", James R. Durig Special Issue, Spectrochim. Acta A 61, 1693 (2005).
  • 1053. X. Feng, Q. Li, Y. Xie, and H. F. Schaefer, "The Perfluoroadamantyl Radicals C10F15 and their Anions", J. Chem. Theory Comput. 1, 279 (2005).
  • 1054. Y. Xie, H. F. Schaefer, and R. B. King, "The Dichotomy of Dimetallocenes: Coaxial Versus Perpendicular Dimetal Units in Sandwich Compounds", J. Am. Chem. Soc. 127, 2818 (2005).
  • 1055. B. Temelso, N. A. Richardson, L. Sari, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the X 2&Sigma and A 2&Sigma+ Electronic States of the Phosphaethyne Cation (HCP+)", J. Theor. Comp. Chem. 0, 0 (2005).
  • 1056. C. S. Wannere, C. Corminboeuf, W. D. Allen, H. F. Schaefer, and P. R. Schleyer, "Downfield Proton Chemical Shifts are Not Reliable Aromaticity Indicators", Org. Lett. 7, 1457 (2005).
  • 1057. P. P. Bera and H. F. Schaefer, "Lesions in DNA Subunits: Radicals Derived from the Guanine-Cytosine Base Pair, (G-H)-C and G-(C-H)", Proc. Nat. Acad. Sci. USA 102, 6698 (2005).
  • 1058. M. S. Shuurman, W. D. Allen, and H. F. Schaefer, "The Highly Anharmonic BH5 Potential Energy Surface Characterized in the Ab Initio Limit", J. Chem. Phys. 122, 104302 (2005).
  • 1059. M. Schuurman, W. D. Allen, and H. F. Schaefer, "The ab Initio Limit Quartic Force Field of BH3", J. Comput. Chem. 26, 1106 (2005).
  • 1060. S. E. Wheeler and H. F. Schaefer, "Ionization Potentials of Small Lithium Clusters (Lin) and Hydrogenated Lithium Clusters (LinH)", J. Chem. Phys. 122, 20432 (2005).
  • 1061. L. Horný, H. F. Schaefer, I. Hubac, and S. Pal, "On the Single-Root Approach within the Framework of Coupled Cluster Theory in Fock Space", Chem. Phys. 315, 240 (2005).
  • 1062. S. Kim, S. E. Wheeler, N. J. DeYonker, and H. F. Schaefer, "The Extremely Flat Torsional Potential Energy Surface of Oxalyl Chloride", J. Chem. Phys. 122, 23431 (2005).
  • 1063. N. J. DeYonker, S. Li, Y. Yamaguchi, H. F. Schaefer, R. A. King, and T. D. Crawford, "Applications of Equation-of-Motion Coupled Cluster Methods to Low-Lying Singlet and Triplet Electronic States of HBO and BOH", J. Chem. Phys. 122, 23431 (2005).
  • 1064. Q. Luo, Q. S. Li, Y. Xie, and H. F. Schaefer, "Radicals Derived from Guanine: Structures and Energetics", Josef Paldus Special Issue, Collect. Czech. Chem. Commun. 70, 826 (2005).
  • 1065. S. Wang, A. Paul, N. J. DeYonker, Y. Yamaguchi, and H. F. Schaefer, "The Ground and Two Lowest-Lying Excited Singlet Electronic States of Copper Hydroxide (CuOH)", J. Chem. Phys. 123, 14313 (2005).
  • 1066. J. Gu, Y. Xie, and H. F. Schaefer, "Structural and Energetic Characterization of a DNA Nucleoside Pair and its Anion: Deoxyriboadenosine (dA)- Deoxyribothymidine (dT)", Feature Article, J. Phys. Chem. B 109, 13067 (2005).
  • 1067. A. Y. Timoshkin and H. F. Schaefer, "Donor-Acceptor Sandwiches of Main Group Elements", Organometallics 24, 3343 (2005).
  • 1068. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienyl Cobalt Carbonyls: Comparison with Binuclear Iron Carbonyls", J. Am. Chem. Soc. 127, 11646 (2005).
  • 1069. B. N. Papas and H. F. Schaefer, "Homonuclear Transition Metal Trimers", J. Chem. Phys. 123, 74321 (2005).
  • 1070. Y. Wang, B. Quillian, P. Wei, H. Wang, X.-J. Yang, Y. Xie, R. B. King, P. R. Schleyer, H. F. Schaefer, and G. H. Robinson, "On the Chemistry of Zn-Zn Bonds, RZn-ZnR (R=[{2,6-i2C6H3)N(Me)C}2CH]): Synthesis, Structure, and Computations", J. Am. Chem. Soc. 127, 11944 (2005).
  • 1071. Q. Li, Z. Liu, Y. Xie, H. F. Schaefer, and R. B. King, "Octacarbonyldivanadium: A Highly Unsaturated Binuclear Metal Carbonyl", Michael Robb Special Issue, Molecular Physics 104, 763 (2006).
  • 1072. R. K. Sreeruttun, P. Ramasami, A. Paul, C. S. Wannere, P. R. Schleyer, and H. F. Schaefer, "Effects of Fluorine on the Structures and Energetics of the Propynal and Propargyl Radicals and their Anions", J. Org. Chem. 70, 8676 (2005).
  • 1073. A. Paul, C. S. Wannere, V. Kasalova, P. R. Schleyer, and H. F. Schaefer, "The Peculiar Trend of Cyclic Perfluoroalkane Electron Affinities with Increasing Ring Size", J. Am. Chem. Soc. 127, 15457 (2005).
  • 1074. J. D. Larkin, C. W. Bock, and H. F. Schaefer, "Assessing Alkyl-, Silyl-, and Halo- Substituent Effects on Silyl Radicals", J. Phys. Chem. A 109, 10100 (2005).
  • 1075. R. Hou, J. Gu, Y. Xie, X. Yi, and H. F. Schaefer, "The 2'-Deoxyadenosine-5'-Phosphate Anion, the Analogous Radical, and the Different Hydrogen-Abstracted Radical Anions: Molecular Structures and Effects on DNA Damage", J. Phys. Chem. B 109, 22053 (2005).
  • 1076. R. L. Lord, S. E. Wheeler, and H. F. Schaefer, "The Pentacyanocyclopentadienyl System: Structure and Energetics", J. Phys. Chem. A 109, 10084 (2005).
  • 1077. J. M. Gonzales, W. D. Allen, and H. F. Schaefer, "Model Identity SN2 Reactions CH3X + X- (X=F, Cl, CN, OH, SH, NH2, PH2): Marcus Theory Analyzed", J. Phys. Chem. A 109, 10613 (2005).
  • 1078. Q. Li, Z. Liu, Y. Xie, R. B. King, and H. F. Schaefer, "Nonacarbonyldivanadium: Alternatives to Metal-Metal Quadruple Bonding", J. Phys. Chem. A 109, 11064 (2005).
  • 1079. B. Galabov, Y. Atanasov, S. Ilieva, H. F. Schaefer, and G. H. Robinson, "Mechanism of the Aminolysis of Methyl Benzoate: A Computational Study", Jack Simons Special Issue, J. Phys. Chem. A 109, 11470 (2005).
  • 1080. A. Paul, Y. Yamaguchi, H. F. Schaefer, and K. A. Peterson, "The Low-Lying Electronic States of Nickel Cyanide and Isocyanide: A Theoretical Investigation", J. Chem. Phys. 124, 34310 (2006).
  • 1081. L. D. Speakman, J. M. Turney, and H. F. Schaefer, "Does GaH5 Exist?", J. Chem. Phys. 123, 204303 (2005).
  • 1082. S. Ng, R. V. Sathasivam, K.-M. Lo, Y. Xie, and H. F. Schaefer, "13C NMR Relaxation Study of Molecular Motions in TetraphenylTin and Tetra(p-tolyl)Tin in Solution", J. Phys. Chem. A 109, 12058 (2005).
  • 1083. A. Paul, P. R. Schleyer, and H. F. Schaefer, "High Electron Affinities of Bicyclo[n,n,0] Perfluoroalkanes", Robert A. Harris Special Issue, Molecular Physics 104, 1131 (2006).
  • 1084. S. E. Wheeler, Y. Yamaguchi, and H. F. Schaefer, "Protonated Carbonyl Sulfide: Prospects for the Spectroscopic Observation of the Elusive HSCO+ Isomer", J. Chem. Phys. 124, 44322 (2006).
  • 1085. P. J. O'Sullivan, P. A. Hamilton, P. B. Davies, J. M. Turney, and H. F. Schaefer, "Diode Laser Spectroscopy of the ν2 Fundamental Band of cis HOPO", J. Mol. Spectroscopy 235, 248 (2006).
  • 1086. J. Gu, Y. Xie, and H. F. Schaefer, "Near Zero eV Electrons Attach to Nucleotides", J. Am. Chem. Soc. 128, 1250 (2006).
  • 1087. X. Zhang, Q. Li, J. B. Ingels, A. C. Simmonett, S. E. Wheeler, Y. Xie, R. B. King, H. F. Schaefer, and F. A. Cotton, "Remarkable Electron Accepting Properties of the Simplest Benzenoid Cyanocarbons: Hexacyanobenzene, Octacyanonaphthalene, and Decacyanoanthracene", J. Chem. Soc. (London) Chem. Comm. 0, 758 (2006).
  • 1088. S. Wang and H. F. Schaefer, "The Small Planarization Barriers for the Amino Group in the Nucleic Acid Bases", J. Chem. Phys. 124, 44303 (2006).
  • 1089. H. Wang, S. Wang, G. Yan, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the X 2A1, A 2B1 and X 2Π Electronic States of the Ga2H Molecule and the X 2A' and A 2A'' Isomerization Transition States Connecting the Three Min", J. Chem. Phys. 124, 44309 (2006).
  • 1090. M. C. McCarthy, Z. Yu, L. Sari, H. F. Schaefer, and P. Thaddeus, "Monobridged Si2H4", J. Chem. Phys. 124, 74303 (2006).
  • 1091. J. D. Zhang, Y. Xie, H. F. Schaefer, Q. Luo, and Q.-S. Li, "Addition of Hydrogen Atom/Hydride Anion to the Double Bonds of Cytosine Tautomers", Andrzej Sadlej Special Issue, Molecular Physics 104, 2347 (2006).
  • 1092. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Cyclopentadienyliron Carbonyls", Inorg. Chem. 45, 3384 (2006).
  • 1093. P. P. Bera, K. W. Sattelmeyer, M. Saunders, H. F. Schaefer, and P. R. Schleyer, "Mindless Chemistry", J. Phys. Chem. A 110, 4287 (2006).
  • 1094. S. Wang, Y. Yamaguchi, and H. F. Schaefer, "The Exothermic PNC -> PCN Reaction", Journal of Theoretical and Computational Chemistry 5, 281 (2006).
  • 1095. A. S. Litvinenko, A. Y. Timoshkin, and H. F. Schaefer, "Thermodynamics of Thermal Decomposition of Group 14 Metal Trihalide Adducts and Piperidine: A Combined Theoretical and Experimental Study", Polyhedron 25, 2465 (2006).
  • 1096. S. Zhao, Z.-H. Li, W.-N. Wang, Z.-P. Liu, K.-N. Fan, Y. Xie, and H. F. Schaefer, "Is the Uniform Electron Gas Limit Important for Small Ag Clusters? Assessment of Different Density Functionals for Agn (n < 4)", J. Chem. Phys. 124, 184102 (2006).
  • 1097. E. D. Jemmis, B. Pathak, R. B. King, and H. F. Schaefer, "Bond Length and Bond Multiplicity: Sigma Bond Prevents Short Pi Bonds", Journal of the Chemical Society (London) Chemical Communication 0, 2164 (2006).
  • 1098. S. Kim, S. E. Wheeler, and H. F. Schaefer, "Microsolvation Effects on the Electron Capturing Ability of Thymine: Thymine-Water Clusters", J. Chem. Phys. 124, 204310 (2006).
  • 1099. K.-H. Chen, J.-H. Lii, G. A. Walker, Y. Xie, H. F. Schaefer, and N. L. Allinger, "Molecular Mechanics (MM4) Study of Fluorinated Hydrocarbons", J. Phys. Chem. A 110, 7202 (2006).
  • 1100. J. B. Ingels, J. M. Turney, N. A. Richardson, Y. Yamaguchi, and H. F. Schaefer, "Characterization of Singlet Ground and Low-Lying Electronic States of Phosphaethyne and Isophosphaethyne", J. Chem. Phys. 125, 104306 (2006).
  • 1101. M. C. Lind, P. P. Bera, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, "The Deprotonated Guanine-Cytosine Base Pair", Proceedings of the National Academy of Science USA 103, 7554 (2006).
  • 1102. F. A. Evangelista and H. F. Schaefer, "Hydrogen Atom and Hydride Anion Addition to Adenine: Structure and Energetics", Chem Phys Chem 7, 1471 (2006).
  • 1103. B. N. Papas and H. F. Schaefer, "Concerning the Precision of Standard Density Functional Programs: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM and GAMESS", Journal of Molecular Structure 768, 175 (2006).
  • 1104. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, and H. F. Schaefer, "Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package", Phys. Chem. Chem. Phys. 8, 3172 (2006).
  • 1105. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienylmetal Nitrosyls of Iron, Cobalt, and Nickel: Comparison with Related Carbonyl Derivatives", Inorg. Chem. 45, 5621 (2006).
  • 1106. Q. Luo, Q.-S. Li, J. Zhang, Y. Xie, P. R. Schleyer, and H. F. Schaefer, "Molecular Oxygen Dianions Trapped in Lithium Cluster Cages", Inorg. Chem. 45, 6431 (2006).
  • 1107. C. S. Wannere, M. D. Wodrich, A. Paul, R. Herges, K. N. Houk, H. F. Schaefer, and P. R. Schleyer, "The Existence of Secondary Orbital Interactions", J. Comput. Chem. 28, 344 (2007).
  • 1108. N. C. Handy, S. Carter, Y. Yamaguchi, S. Li, and H. F. Schaefer, "Rovibrational Energy Levels for the Electronic Ground State of AlOH", Chem. Phys. Lett. 427, 14 (2006).
  • 1109. B. Galabov, S. Illieva, and H. F. Schaefer, "An Efficient Computational Approach for the Evaluation of Substituent Constants", Journal of Organic Chemistry 71, 6382 (2006).
  • 1110. D. Moran, A. C. Simmonett, F. E. Leach, W. D. Allen, P. R. Schleyer, and H. F. Schaefer, "Popular Theoretical Methods Predict Benzene and Arenes to be Nonplanar", J. Am. Chem. Soc. 128, 9342 (2006).
  • 1111. H. L. Woodcock, M. Hodoscek, A. T. B. Gilbert, P. M. W. Gill, H. F. Schaefer, and B. R. Brooks, "Interfacing Q-Chem and CHARMM to Perform QM/MM Reaction Path Calculations", J. Comput. Chem. 28, 1485 (2007).
  • 1112. V. Kasalova, W. D. Allen, H. F. Schaefer, E. Czinki, and A. G. Csaszar, "Molecular Structures of the Two Most Stable Conformers of Free Glycine", J. Comput. Chem. 28, 1373 (2007).
  • 1113. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment to Nucleotides in Aqueous Solution", Chem Phys Chem 7, 1885 (2006).
  • 1114. J. D. Larkin, K. L. Bhat, G. D. Markham, B. R. Brooks, H. F. Schaefer, and C. W. Bock, "Structure of the Boronic Acid Dimer and the Relative Stabilities of its Conformers", J. Phys. Chem. A 110, 10633 (2006).
  • 1115. J. Gu, Y. Xie, and H. F. Schaefer, "Understanding Electron Attachment in the DNA Double Helix: The Thymidine Monophosphate-Adenine Pair in the Gas Phase and Aqueous Solution", J. Phys. Chem. B 110, 19696 (2006).
  • 1116. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Remarkable Aspects of Unsaturation in Trinuclear Metal Carbonyl Clusters: The Triiron Species Fe3(CO)n (n = 12, 11, 10, 9)", J. Am. Chem. Soc. 128, 11376 (2006).
  • 1117. J. D. Zhang, Y. Xie, and H. F. Schaefer, "Successive Attachment of Electrons to Protonated Guanine: Radicals and Anions", J. Phys. Chem. A 110, 12010 (2006).
  • 1118. S. Kim and H. F. Schaefer, "Effects of Microhydration on Uracil and its Radical Anion: Uracil (H2O)n (n=1-5)", J. Chem. Phys. 125, 144305 (2006).
  • 1119. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, "High-Order Excitations in State-Universal and State-Specific Multi-Reference Coupled Cluster Theories: Model Systems", J. Chem. Phys. 125, 154113 (2006).
  • 1120. P. P. Bera and H. F. Schaefer, "Lesions in DNA Subunits: The Nucleic Acid Bases", Lecture Series on Computer and Computational Sciences; Brill Academic Publishers, Leiden, Netherlands. 6, 245 (2006).
  • 1121. H. Wang, S. Wang, Y. Yamaguchi, and H. F. Schaefer, "Elementary Constituents of Microdevices: The Ge2H Fragment", J. Chem. Phys. 125, 164317 (2006).
  • 1122. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Manganese Carbonyl Nitrosyls: Comparision with Isoelectronic Iron Carbonyl Derivatives", Inorg. Chem. 45, 10849 (2006).
  • 1123. Z. T. Owens, J. D. Larkin, and H. F. Schaefer, "Hydrogen Bridging in the Compounds X2H (X=Al, Si, P, S)", J. Chem. Phys. 125, 164322 (2006).
  • 1124. L. D. Speakman, J. M. Turney, and H. F. Schaefer, "The Deprotonation Energies of BH5 and AlH5: Comparisons to GaH5", Chem. Phys. 331, 396 (2007).
  • 1125. X. Zhang, A. T. Maccarone, M. R. Nimlos, S. Kato, V. M. Bierbaum, G. B. Ellison, B. Ruscic, A. C. Simmonett, W. D. Allen, and H. F. Schaefer, "Unimolecular Thermal Fragmentations of Ortho-Benzyne", J. Chem. Phys. 126, 44312 (2007).
  • 1126. J. D. Zhang and H. F. Schaefer, "Molecular Structures and Energetics Associated with Hydrogen Atom Addition to the Guanine-Cytosine Base Pair", J. Chem. Theory Comput. 3, 115 (2007).
  • 1127. H. Wang, Y. Xie, J. D. Zhang, R. B. King, and H. F. Schaefer, "Chromium Carbonyl Nitrosyls: Comparison with Isoelectronic Manganese Carbonyl Derivatives", Inorg. Chem. 46, 1836 (2007).
  • 1128. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Cyclobutadiene Cobalt Carbonyls with Axial and Perpendicular Structures: Comparison with Isoelectronic Binuclear Cyclopentadienyliron Compounds", Organometallics 26, 1393 (2007).
  • 1129. R. B. King, Q.-S. Li, X. Zhang, Y. Xie, and H. F. Schaefer, "The Binuclear Cyclopentadienylvanadium Carbonyls (C5H5)2V2(CO)7 and (C5H5)2V2(CO)6: Comparison with Homoleptic Chromium Carbonyls", Eur. J. Inorg. Chem. 0, 1599 (2007).
  • 1130. J. M. Turney and H. F. Schaefer, "The Nearly Degenerate Triplet Electronic Ground State Isomers of Lithium Nitroxide", Jaroslav Koutecky Special Issue, Collection of Czechoslovak Chemical Communications 72, 129 (2007).
  • 1131. S. Kim and H. F. Schaefer, "Microhydrations of Cytosine and its Radical Anion: Cytosine (H2O)n n=1-5", J. Chem. Phys. 126, 64301 (2007).
  • 1132. Q.-S. Li, X. Zhang, Y. Xie, R. B. King, and H. F. Schaefer, "Interplay between Two-Electron and Four-Electron Donor Carbonyl Groups in Oxophilic Metal Systems: Highly Unsaturated Divanadocene Carbonyls", J. Am. Chem. Soc. 129, 3433 (2007).
  • 1133. S. E. Wheeler, P. R. Schleyer, and H. F. Schaefer, "SASS: A Symmetry Adapted Stochastic Search Algorithm Exploiting Site Symmetry", J. Chem. Phys. 126, 104104 (2007).
  • 1134. H. L. Woodcock, D. Moran, B. R. Brooks, P. R. Schleyer, and H. F. Schaefer, "Carbene Stabilization by Aryl Substituents: Is Bigger Better?", J. Am. Chem. Soc. 129, 3763 (2007).
  • 1135. S. Kim, T. Meehan, and H. F. Schaefer, "Hydrogen Atom Abstraction from the Adenine-Uracil Base Pair", M.C. Lin Special Issue, Journal of Physical Chemistry A 111, 6806 (2007).
  • 1136. P. P. Bera, P. R. Schleyer, and H. F. Schaefer, "Periodane: A Wealth of Structural Possibilities Revealed by the Kick Procedure", International Journal of Quantum Chemistry 107, 2220 (2007).
  • 1137. S. E. Wheeler, K. A. Robertson, W. D. Allen, H. F. Schaefer, Y. T. Bomble, and J. F. Stanton, "Thermochemistry of Key Soot Formation Intermediates", J. Phys. Chem. A 111, 3819 (2007).
  • 1138. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment to DNA Single Strands: Gas Phase and Aqueous Solution", Nucleic Acids Research 35, 5165 (2007).
  • 1139. Z. Liu, Q. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Vanadium Carbonyls: The Limits of the 18-Electron Rule", Inorg. Chem. 46, 1803 (2007).
  • 1140. X. Feng, J. Gu, Y. Xie, R. B. King, and H. F. Schaefer, "Molecular Structures of the Second Row Transition Metal Homoleptic Carbonyls: Evaluation of Hartree-Fock and Density Functional Theory Methods", J. Chem. Theory Comput. 3, 1580 (2007).
  • 1141. S. E. Wheeler, A. C. Simmonett, and H. F. Schaefer, "The Renner-Teller Bending Frequencies of the A 2Π State of OCS+", J. Phys. Chem. A 111, 4551 (2007).
  • 1142. M. C. Lind, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, "Hydrogen Abstracted Adenine-Thymine Radicals with Interesting Transferable Properties", J. Phys. Chem. B 111, 5525 (2007).
  • 1143. V. Kasalova, W. D. Allen, H. F. Schaefer, E. D. Pillai, and M. A. Duncan, "Model Systems for Probing Metal Cation Hydration: The V+(H2O) and ArV+(H2O) Complexes", J. Phys. Chem. A 111, 7599 (2007).
  • 1144. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, "Coupling Term Derivations and General Implementation of State-Specific Multireference Coupled Cluster Theories", J. Chem. Phys. 127, 24102 (2007).
  • 1145. X.-J. Yang, J. Yu, Y. Liu, Y. Xie, H. F. Schaefer, Y. Liang, and B. Wu, "A New Zinc-Zinc Bonded Compound with a Dianionic α-Diimine Ligand: Synthesis and Structure of [Na(THF)2]2[LZn-ZnL] (L=[(2,6 - iPr2C6H3)N(Me)C]22-)", Chemical Communications 0, 2363 (2007).
  • 1146. A. C. Simmonett, F. A. Evangelista, W. D. Allen, and H. F. Schaefer, "In Search of Definitive Signatures of the Elusive NCCO Radical", J. Chem. Phys. 127, 14306 (2007).
  • 1147. A. G. Csaszar, G. Fogarasi, H. F. Schaefer, and P. G. Szalay, "Molecular Quantum Mechanics: Analytic Gradients and Beyond. Selected Papers of Peter Pulay", Institute of Chemistry, Eotvos Lorand University (Budapest, Hungary, 2007), 343 pages.
  • 1148. S. Kim and H. F. Schaefer, "Effects of Microsolvation on the Adensine-Uracil Base Pair and its Radical Anion: Adenine-Uracil Mono- and Di-Hydrates", Robert E. Wyatt Special Issue, Journal of Physical Chemistry A 111, 1031 (2007).
  • 1149. L. Belau, S. E. Wheeler, B. W. Ticknor, M. Ahmed, S. R. Leone, W. D. Allen, H. F. Schaefer, and M. A. Duncan, "Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory", J. Am. Chem. Soc. 129, 10229 (2007).
  • 1150. Q.-S. Li, B. Xu, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Trinuclear Osmium Carbonyls: Comparison with their Iron Analogues", J. Chem. Soc. Dalton 0, 4312 (2007).
  • 1151. P. P. Bera and H. F. Schaefer, "Elementary Energetic Effects of Radiation Damage to DNA and RNA Subunits", PAges 10-16 of Volume 1, Proceedings of the 2007 International Conference on Computational Methods in Science and Engineering (American Institute of Physics Conference Proceedings, Melville, New York, 2007)
  • 1152. H. Wang, Z. Zhu, R. B. King, and H. F. Schaefer, "The Structures and Electronic Properties of Aun-1Cu and Aun (n<9) Clusters", Chinese Physics 16, 1660 (2007).
  • 1153. X. Zhang, Q.-S. Li, Y. Xie, and H. F. Schaefer, "The Lowest Triplet Electronic States of Polyacenes and Perfluoro Polyacenes", Peter Pulay Special Issue, Molecular Physics 105, 2743 (2007).
  • 1154. P. P. Bera, Y. Yamaguchi, and H. F. Schaefer, "The Low-Lying Quartet Electronic States of NO2", J. Chem. Phys. 127, 17430 (2007).
  • 1155. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment Induced Proton Transfer in a DNA Nucleoside Pair: 2-Deoxyguanosine (dG) - 2'-Deoxycytidine (dC)", J. Chem. Phys. 127, 15510 (2007).
  • 1156. A. Paul, Y. Yamaguchi, and H. F. Schaefer, "A Coupled Cluster Investigation of the Low-Lying Electronic States of CuCN and CuNC and the Ground State Barrier to Isomerization", J. Chem. Phys. 127, 154324 (2007).
  • 1157. G. C. Fortman, T. Kegel, Q.-S. Li, X. Zhang, H. F. Schaefer, Y. Xie, R. B. King, J. Telser, and C. D. Hoff, "Spectroscopic Detection and Theoretical Confirmation of the Role of Cr2(CO)5(C5R5)2 and Cr(CO)2(ketene) (C5R5) as Intermediates in Carbonylation of N=N=CHSiMe3J. Am. Chem. Soc. 129, 14388 (2007).
  • 1158. Y. Wang, B. Quillian, P. Wei, C. S. Wannere, Y. Xie, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "A Stable Neutral Diborene Containing a B=B Double Bond", J. Am. Chem. Soc. 129, 12412 (2007).
  • 1159. X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Binuclear Cyclopentadienylmanganese Carbonyl Derivatives Related to Cymantrene", Organometallics 27, 61 (2008).
  • 1160. R. B. King, H. F. Schaefer, Z. Liu, Q.-S. Li, and Y. Xie, "The Oxophilicity of Vanadium in Unsaturated Homoleptic Binuclear Vanadium Carbonyl Structures", Journal of Organometallic Chemistry 693, 1502 (2008).
  • 1161. S. Carter, N. C. Handy, Y. Yamaguchi, J. M. Turney, and H. F. Schaefer, "Vibrational Energy Levels for the Electronic Ground State of the Diazocarbene (CNN) Molecule", Raphael D. Levine SPecial Issue, Molecular Physics 106, 357 (2008).
  • 1162. J. J. Wilke, W. D. Allen, and H. F. Schaefer, "Establishment of the C2H5 + O2 Reaction Mechanism: A Combustion Archetype", J. Chem. Phys. 128, 74308 (2008).
  • 1163. F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer, and J. Gauss, "Triple Excitations in State-Specific Multireference Coupled Cluster Theory. Application of Mk-MRCCSDT and Mk-MRCCSDT-n Methods to Model Systems", J. Chem. Phys. 128, 124104 (2008).
  • 1164. P. P. Bera, Y. Yamaguchi, H. F. Schaefer, and T. D. Crawford, "Born-Oppenheimer Symmetry Breaking in the C State of NO2: Importance of Static and Dynamic Correlation Effects", J. Phys. Chem. A 112, 2669 (2008).
  • 1165. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Homoleptic Tetranuclear Osmium Carbonyls: From the Rhombus via the Butterfly to the Tetrahedron", J. Chem. Soc. Dalton 0, 1366 (2008).
  • 1166. J. D. Zhang, Z. Chen, R. B. King, and H. F. Schaefer, "Comparison of Isoelectronic Heterometallic Binuclear Cyclopentadienymetal Carbonyls: The Iron-Nickel Versus the Dicobalt Systems", Eur. J. Inorg. Chem. 0, 1219 (2008).
  • 1167. S. Kim, M. C. Lind, and H. F. Schaefer, "Structures and Energetics of the Deprotonated Adenine-Uracil Base Pair, including Proton Transferred Systems", J. Phys. Chem. B 112, 3545 (2008).
  • 1168. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Iron Carbonyl Nitrosyls versus Bridging Carbonyls", Inorg. Chem. 47, 3045 (2008).
  • 1169. R. K. Sreeruttun, P. Ramasami, C. S. Wannere, A. C. Simmonett, and H. F. Schaefer, "The pi- and sigma- Phenylethynyl Radicals and their Isomers o-, m-, p- Etyhynylphenyl: Structures, Energetics, and Electron Affinities", J. Phys. Chem. A 112, 2838 (2008).
  • 1170. B. Galabov, S. Kim, Y. Xie, and H. F. Schaefer, "Conformations of Allyl Amine: Theory vs. Experiment", J. Phys. Chem. A 112, 2120 (2008).
  • 1171. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Manganese and Rhenium Carbonyls M2(CO)n (n = 10,9,8,7): Comparison of First Row and Third Row Transition Metal Carbonyl Structures", J. Chem. Soc. Dalton 0, 2495 (2008).
  • 1172. S. E. Wheeler, W. D. Allen, and H. F. Schaefer, "On the Convergence of Z-Averaged Perturbation Theory (ZAPT)", J. Chem. Phys. 128, 74107 (2008).
  • 1173. Y. Wang, B. Quillian, P. Wei, Y. Xie, C. S. Wannere, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Planar, Twisted, and Trans Bent: Conformational Flexibility of Neutral Diboranes", J. Am. Chem. Soc. 130, 3299 (2008).
  • 1174. X. Zhang, Q. Li, Y. Xie, R. B. King, and H. F. Schaefer, "A Carbonyl Group Bridging Four Metal Atoms in a Cluster: The Remarkable Case of Co4(CO)11", Eur. J. Inorg. Chem. 0, 2158 (2008).
  • 1175. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Homoleptic Mononuclear and Binuclear Osmium Carbonyls Os(CO)n (n=5,4,3) and Os2(CO)n (n=9,8): Comparison with the Iron Analogues", Inorg. Chem. 47, 3869 (2008).
  • 1176. J. W. Dicke, N. J. Stibrich, and H. F. Schaefer, "V(CO)+7: A Capped Octahedral Structure Completes the 18-Electron Rule", Chem. Phys. Lett. 456, 13 (2008).
  • 1177. Q. Luo, Q.-S. Li, Z. Yu, Y. Xie, R. B. King, and H. F. Schaefer, "Bonding of Seven Carbonyl Groups to a Single Metal Atom: Theoretical Study of M(CO)n( (M=Ti, Zr, Hf; n=7,6,5,4)", J. Am. Chem. Soc. 130, 7756 (2008).
  • 1178. X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Dimetallocene Carbonyls: The Limits of the 18-Electron Rule and Metal-Metal Multiple Bonding in Highly Unsaturated Molecules of the Early Transition Metals", F. Albert Cotton Special Issue, J. Mol. Struct. 890, 184 (2008).
  • 1179. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Cyclobutadiene Iron Carbonyls: Triplet Structures, Four-Electron Bridging Carbonyl Groups, and Perpendicular Structures", Organometallics 27, 3113 (2008).
  • 1180. L. D. Speakman, J. M. Turney, and H. F. Schaefer, "Toward the Observation of Quartet States of the Ozone Radical Cation: Insights from Coupled Cluster Theory", J. Chem. Phys. 128, 214302 (2008).
  • 1181. J. D. Zhang, Z. Chen, and H. F. Schaefer, "Electron Attachment to the Hydrogenated Watson-Crick Guanine-Cytosine Base Pair (GC+H): Conventional and Proton Transferred Structures", J. Phys. Chem. A 112, 6217 (2008).
  • 1182. B. Galabov, S. Ilieva, B. Hadjieva, Y. Atanassov, and H. F. Schaefer, "Predicting Reactivities of Organic Molecules: Theoretical and Experimental Studies on the Aminolysis of Phenyl Acetates", J. Phys. Chem. A 112, 6700 (2008).
  • 1183. Q.-S. Li, Z. Pu, Y. Xie, and H. F. Schaefer, "The Potential Surfaces for P5H6+ and P5(Me)6+ May be Less Complicated than Anticipated", J. Am. Chem. Soc. 130, 9380 (2008).
  • 1184. R. Hoffmann, P. R. Schleyer, and H. F. Schaefer, "Predicting Molecules—More Realism, Please!", Angew. Chem. Int. Ed. 47, 7164 (2008).
  • 1185. J. Gu, J. Wang, J. Leszczynski, Y. Xie, and H. F. Schaefer, "To Stack or Not to Stack? Performance of a New Density Functional for the Uracil and Thymine Dimers", Chem. Phys. Lett. 459, 164 (2008).
  • 1186. B. Galabov, V. Nikolova, J. J. Wilke, H. F. Schaefer, and W. D. Allen, "Origin of the SN2 Benzylic Effect", J. Am. Chem. Soc. 130, 9887 (2008).
  • 1187. G. Czako, E. Matyus, A. C. Simmonett, A. G. Csaszar, W. D. Allen, and H. F. Schaefer, "Anchoring the Absolute Proton Affinity Scale", J. Chem. Theory Comput. 4, 1220 (2008).
  • 1188. B. Xu, Q.-S. Li, Y. Xie, R. B. King, H. F. Schaefer, K. Patkowski, , "Unsaturated Binuclear Cyclopentadienylrhenium Carbonyl Derivatives: Metal-Metal Multiple Bonds and Agostic Hydrogen Atoms", Inorg. Chem. 47, 6779 (2008).
  • 1189. X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Beyond the Metal-Metal Triple Bond in Binuclear Cyclopentadienyl Chromium Carbonyl Chemistry", J. Chem. Soc. Dalton 0, 4805 (2008).
  • 1190. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Benzene Manganese Carbonyls: Comparison with Isoelectronic Cyclopentadienyliron and Cyclobutadienecobalt Derivatives", Organometallics 27, 4572 (2008).
  • 1191. A. Y. Timoshkin and H. F. Schaefer, "From Charge Transfer Complexes to Nanorods", Centennial Feature Article, J. Phys. Chem. C 112, 13816 (2008).
  • 1192. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Formal Chromium-Chromium Triple Bonds and Bent Rings in Binuclear Cycloheptatrienylchromium Carbonyls", J. Organomet. Chem. 693, 3201 (2008).
  • 1193. Y. Wang, Y. Xie, P. Wei, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "A Stable Silicon (0) Compound with a Si = Si Double Bond", Science 321, 5892 (2008).
  • 1194. A. Y. Timoshkin and H. F. Schaefer, "Theoretical Studies of [MYR2]n Isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3). Structures and Energetics of Monomeric and Dimeric Compounds (n = 1, 2)", Sason Shaik Special Issue, J. Phys. Chem. A 112, 13180 (2008).
  • 1195. G. Fortman, D. Isrow, J. E. McDonough, P. R. Schleyer, H. F. Schaefer, B. Scott, G. J. Kubas, T. Kegl, F. Ungvary, and C. D. Hoff, "Kinetic and Thermodynamic Studies of the Reactivity of Trimethylsilyldiazomethane with HMo(CO)3(C3R5). (R=H, Me). Estimation of the Mo-N2CH2SiMe3 Bond Strength and Experimental Determinatio", Organometallics 27, 4873 (2008).
  • 1196. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Bis(Cycloheptatrienyl) Derivatives of the First Row Transition Metals: Variable Hapticity of the Cycloheptatrienyl Ring", Eur. J. Inorg. Chem. 0, 3698 (2008).
  • 1197. R. Zou, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unexpected Direct Iron-Fluorine Bonds in Trifluorophosphine Iron Complexes: An Alternative to Bridging Trifluorophosphine and Difluorophosphido Groups", Chem. Eur. J. 14, 1149 (2008).
  • 1198. B. Peng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Trinuclear Ruthenium Carbonyls: Large Structural Differences between Analogous Carbonyl Derivatives of the First , Second, and Third Row Transition Metals", J. Chem. Soc. Dalton 0, 6977 (2008).
  • 1199. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Mononuclear and Binculear Rhenium Carbonyl Nitrosyls: Comparison with their Manganese Analogues", Inorg. Chem. 47, 9836 (2008).
  • 1200. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturated Binuclear Cyclopentadienylosmium Carbonyl Derivatives: Comparison with their Iron Analogues", Organometallics 27, 5921 (2008).
  • 1201. A. Y. Sokolov, N. J. Stibrich, and H. F. Schaefer, "BO3 Molecular Structures: Examples of the Importance of Electron Correlation", Rudolf Zahradnik Special Issue, Coll. Czech. Chem. Comm. 73, 1495 (2008).
  • 1202. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Heptacarbonyldiosmium and Hexacarbonyldiosmium: Two Highly Unsaturated Binuclear Osmium Carbonyls", Zvonimir Maksic Special Issue, Croatica Chimica Acta 82, 207 (2009).
  • 1203. G.-L. Song, Z. H. Li, Z.-P. Liu, X.-M. Cao, W. Wang, K.-N. Fan, Y. Xie, and H. F. Schaefer, "Local Hybrid Divide-and-Conquer Method for the Computation of Larger Molecules", J. Chem. Theory Comput. 4, 2049 (2008).
  • 1204. Y. Wang, Y. Xie, P. Wei, R. B. King, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Carbene-Stabilized Diphosphorus", J. Am. Chem. Soc. 130, 14971 (2008).
  • 1205. J. C. Hargis, F. A. Evangelista, J. B. Ingels, and H. F. Schaefer, "Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents", J. Am. Chem. Soc. 130, 17471 (2008).
  • 1206. B. Peng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Electron Accepting Abilities of Arylborane Derivatives: Effect of Fluorine Substituents", Werner Kutzelnigg Special Issue, Chemical Physics 356, 171 (2009).
  • 1207. H. M. Jaeger, H. F. Schaefer, and C. E. Dykstra, "The N2-Benzene Tethered Top", J. Mol. Struct. 895, 168 (2009).
  • 1208. X. Feng, Q.-S. Li, J. Gu, F. A. Cotton, Y. Xie, and H. F. Schaefer, "Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene", J. Phys. Chem. A 113, 887 (2009).
  • 1209. A. C. Simmonett, H. F. Schaefer, and W. D. Allen, "Enthalpy of Formation and Anharmonic Force Field of Diacetylene", J. Chem. Phys. 130, 44301 (2009).
  • 1210. Y. Liu, P. Yang, J. Yu, X.-J. Yang, J. D. Zhang, Z. Chen, and H. F. Schaefer, "Sodium and Magnesium Complexes with Dianionic a-Diimine Ligands", Organometallics 27, 5830 (2008).
  • 1211. J. Yu, X.-J. Yang, Y. Liu, Z. Pu, Q.-S. Li, Y. Xie, H. F. Schaefer, and B. Wu, "Dinuclear Versus Mononuclear Zinc Compounds From Reduction of LZnCl2 (L = -Diimine Ligands): Effects of the Ligand Substituent, Reducing Agent and Solvent", Organometallics 27, 5800 (2008).
  • 1212. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Iron Carbonyl Thiocarbonyls: Effect of Substituting a Thiocarbonyl Group for a Carbonyl Group in Mononuclear and Binuclear Iron Carbonyl Derivatives", Inorg. Chem. 48, 1974 (2009).
  • 1213. X. Feng, C. Xie, Z. Liu, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Homoleptic Rhodium Carbonyls: Structures, Energetics, and Vibrational Spectra", J. Chem. Soc. Dalton 0, 2599 (2009).
  • 1214. M. C. Lind, F. C. Pickard, J. B. Ingels, H. M. Jaeger, A. Paul, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the HSiN - HNSi System in its Ground Electronic State", J. Chem. Phys. 130, 10430 (2009).
  • 1215. R. H. Duncan Lyngdoh and H. F. Schaefer, "Elementary Lesions in DNA Subunits: Electron, Hydrogen Atom, Proton and Hydride Transfers", Accounts Chem. Res. 42, 563 (2009).
  • 1216. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Highly Unsaturated Dimetal Hexacarbonyls of Manganese and Rhenium: Alternatives to a Formal Metal-Metal Quintuple Bond", Frank E. Harris Special Issue, Int. J. Quantum Chem. 109, 3082 (2009).
  • 1217. B. Peng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "From Two-Electron via Four-Electron to Six-Electron Donor Carbonyl Groups in Trinuclear Derivatives of the Oxophilic Metal Niobium", J. Chem. Soc. Dalton 0, 3748 (2009).
  • 1218. H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Vanadium Carbonyl Nitrosyls: The Carbonyl Nitrosyl Chemistry of an Oxophilic Early Transition Metal", Eur. J. Inorg. Chem. 0, 1647 (2009).
  • 1219. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Interplay between Metal-Metal Bonds, Four-Electron Donor Carbonyl Groups, and Five-Electron Donor Nitrosyl Groups in Highly Unsaturated Binuclear Rhenium Carbonyl Nitrosyls", Kimihiko Hirao Special Issue, Int. J. Quantum Chem. 109, 2273 (2009).
  • 1220. X.-M. Liu, C.-Y. Wang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Diversity of Difluoroacetylene Coordination Modes Obtained by Coupling Fluorocarbyne Ligands on Binuclear Manganese Carbonyl Sites", Chem. Eur. J. 15, 5520 (2009).
  • 1221. X.M. Liu, C.-Y. Wang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Mononuclear and Binuclear Manganese Carbonyl Hydrides: The Preference for Bridging Hydrogens Over Bridging Carbonyls", J. Chem. Soc. Dalton 3774, 0 (2009).
  • 1222. X.-M. Liu, C.-Y. Wang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Effect of Hydrogen Atoms on the Structures of Trinuclear Metal Carbonyl Clusters: Trinuclear Manganese Carbonyl Hydrides", Inorg. Chem. 48, 4580 (2009).
  • 1223. X. H. Zhang, Q.-S. Li, M. Ge, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienylmolybdenum Carbonyl Derivatives: Where is the Missing Mo=Mo Double Bonded Species Cp2Mo2(CO)6?", Organometallics 28, 2818 (2009).
  • 1224. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment to Oligonucleotide Dimers in Water: Microsolvation Assisted Base Stacking Forms", Chem. Phys. Lett. 473, 213 (2009).
  • 1225. F. A. Evangelista, A. C. Simmonett, H. F. Schaefer, D. Mukherjee, and W. D. Allen, "A Companion Perturbation Theory for State-Specific Multireference Couple Cluster Methods", Phys. Chem. Chem. Phys. 11, 4728 (2009).
  • 1226. J. J. Wilke, M. C. Lind, H. F. Schaefer, A. G. Csaszer, and W. D. Allen, "Conformers of Gaseous Cysteine", J. Chem. Theory Comput. 5, 1511 (2009).
  • 1227. H. M. Jaeger and H. F. Schaefer, "Characterizing Radiation-Induced Oxidation of DNA by Way of the Mono-Hydrated Guanine-Cytosine Radical Cation", J. Phys. Chem. B 113, 8142 (2009).
  • 1228. G. Li, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Acetylene Dicobalt Carbonyl Derivatives: Decarbonylation of the H2Co2(CO)6 Tetrahedrane", Organometallics 28, 3390 (2009).
  • 1229. S. E. Wheeler and H. F. Schaefer, "Thermochemistry of the HOSO Radical, a Key Intermediate in Fossil Fuel Combustion", J. Phys. Chem. A 113, 6779 (2009).
  • 1230. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Trinuclear Iron Carbonyl Thiocarbonyls: The Preference for Four- and Six-Electron Donor Bridging Thiocarbonyls Over Metal-Metal Bonding, While Satisfying the 18-Electron Rule", Inorg. Chem. 28, 3396 (2009).
  • 1231. M. C. McCarthy, P. Thaddeus, J. J. Wilke, and H. F. Schaefer, "A Laboratory and Theoretical Study of Protonated Carbon Disulfide, HSCS+", J. Chem. Phys. 130, 234304 (2009).
  • 1232. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cobalt Thiocarbonyl Carbonyl Derivatives: Comparison with Homoleptic Cobalt Carbonyls", Inorg. Chem. 48, 5973 (2009).
  • 1233. A. Bundhun, P. Ramasami, and H. F. Schaefer, "Germylene Energetics: Electron Affinities and Singlet-Triplet Gaps of XeX2 and GeXY Species (X, Y = H, CH3, SiH3, GeH3, F, Cl, Br, I)", J. Phys. Chem. A 113, 8080 (2009).
  • 1234. C. S. Wannere, H. S. Rzepa, B. C. Rinderspacher, A. Paul, H. F. Schaefer, P. R. Schleyer, and C. S. M. Allan, "The Geometry and Electronic Topology of Higher-Order Mobius Annulenes", J. Phys. Chem. 113, 11619 (2009).
  • 1235. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Dimetallocene Carbonyls of the Third Row Transition Metals: The Quest for High Order Metal-Metal Multiple Bonds", J. Phys. Chem. A 113, 12470 (2009).
  • 1236. X. Gong, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Mononuclear and Binuclear Cobalt Carbonyls Nitrosyls: Comparison with Isoelectronic Nickel Carbonyls", New Journal of Chemistry 33, 2090 (2009).
  • 1237. B. Yan, Y. Xie, R. B. King, and H. F. Schaefer, "Cyclopentadienyl Manganese Nitrosyls: The Original Molecules Containing Bridging Nitrosyl Groups", Eur. J. Inorg. Chem. 0, 3982 (2009).
  • 1238. T. Lu, A. C. Simmonett, F. A. Evangelista, Y. Yamaguchi, and H. F. Schaefer, "Diphosphene and Diphosphinylidene", J. Phys. Chem. A 113, 13227 (2009).
  • 1239. Y. Yamaguchi and H. F. Schaefer, "Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy", Handbook of High-Resolution Spectroscopy, Editors M. Quack and F. Merkt (Wiley, Chichester, 2011), pages 325-363
  • 1240. E. Prochnow, F. A. Evangelista, H. F. Schaefer, W. D. Allen, and J. Gauss, "Analytic Gradients for the State-Specific Multireference Coupled Cluster Singles and Doubles Model", J. Chem. Phys. 131, 64109 (2009).
  • 1241. P. P. Bera, T. J. Lee, and H. F. Schaefer, "Are Isomers of the Vinyl Cyanide Ion Missing Links for Interstellar Pyrimidine Formation?", J. Chem. Phys. 131, 74303 (2009).
  • 1242. A. C. Simmonett, N. J. Stibrich, B. N. Papas, H. F. Schaefer, and W. D. Allen, "The Barrier to Linearity and Anharmonic Force Field of the Ketenyl Radical", J. Phys. Chem. A 113, 1164 (2009).
  • 1243. Q.-S. Li, Z. Pu, Y. Xie, and H. F. Schaefer, "Hypervalent Molecules, Sulfuranes, and Persulfuranes: Review and Studies Related to the Recent Synthesis of the First Persulfurane with All Substituents Carbon Linked", Theor. Chem. Acc. 124, 151 (2009).
  • 1244. B. Peng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Inhibition of Alkyne Cyclotrimerization to Arenes on a Metal Site by Four-Electron Donation through Simultaneous Sigma and Pi Bonding: the Tris(alkyne) Tungsten Carbonyls", Eur. J. Inorg. Chem. 0, 5439 (2009).
  • 1245. G. Koleva, B. Galabov, J. I. Wu, H. F. Schaefer, and P. R. Schleyer, "Electrophile Affinity: A Reactivity Measure for Aromatic Subsitution", J. Am. Chem. Soc. 131, 14722 (2009).
  • 1246. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Manganese Carbonyl Thiocarbonyls: Metal-Metal Multiple Bond Versus Four-Electron Donor Thiocarbonyl Groups", New J. Chem. 34, 92 (2010).
  • 1247. Q. Hao, A. C. Simmonett, Y. Yamaguchi, D.-C. Fang, and H. F. Schaefer, "Structures and Energetics of H+6 Clusters", J. Phys. Chem. A 113, 13508 (2009).
  • 1248. X. Zhang and Q.-S. Li, "Binuclear Cyclopentadienylmetal Carbonyl Derivatives of the Oxophilic Metal Niobium", Organometallics 28, 6410 (2009).
  • 1249. G. Li, Q.-S. Li, I. Silaghi-Dumitrescu, R. B. King, and H. F. Schaefer, "Butterfly and Rhombus Structures for Binuclear Cobalt Sulfur and Phosphinidene Complexes of the Type Co2(CO)6E2 (E = S, PX): Comparison with their Iron Carbonyl Analogues", J. Chem. Soc. Dalton 0, 10474 (2009).
  • 1250. G. Li, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Formation of a Four-Electron Donor Carbonyl Group in the Decarbonylation of the Unsaturated H2C2Fe2(CO)6 Tetrahedrane as an Alternative to an Iron-Iron Triple Bond", J. Organomet. Chem. 695, 244 (2010).
  • 1251. H. Wang, Q. Du, Y. Xie, R. B. King, and H. F. Schaefer, "The Hapticity of Cyclooctatetraene in its First Row Mononuclear Transition Metal Complexes: Several Examples of Octahapto Coordination", J. Organomet. Chem. 695, 215 (2010).
  • 1252. M. Y. Abraham, Y. Wang, Y. Xie, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Carbene-Stabilization of Diarsenic: From Hypervalency to Allotropy", Chem. Eur. J. 16, 432 (2010).
  • 1253. Q. Wu, A. C. Simmonett, Y. Yamaguchi, Q. Li, and H. F. Schaefer, "Silacyclopropenylidene and its Most Important SiC2H2 Isomers", J. Phys. Chem. C 114, 5447 (2010).
  • 1254. T. Shi, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Neutral Homoleptic Tetranuclear Iron Carbonyls: Why Haven't They Been Synthesized as Stable Molecules?", New. J. Chem. 34, 208 (2010).
  • 1255. Q. Cheng, F. A. Evangelista, A. C. Simmonett, Y. Yamaguchi, and H. F. Schaefer, "The Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics", J. Phys. Chem. A 113, 13779 (2009).
  • 1256. H. Wang, J. D. Zhang, and H. F. Schaefer, "The Protonated Guanine-Cytosine Base Pair", Chem. Phys. Chem. 11, 622 (2010).
  • 1257. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Stabilization of Binuclear Chromium Carbonyls by Substitution of Thiocarbonyl Groups for Carbonyl Groups: Nearly Linear Structures for Cr2(CS)2(CO)9", J. Phys. Chem. A 114, 486 (2010).
  • 1258. Q. Wu, Q. Cheng, Y. Yamaguchi, Q. Li, and H. F. Schaefer, "Triplet States of Cyclopropenylidene and its Isomers", J. Chem. Phys. 132, 4430 (2010).
  • 1259. A. Y. Timoshkin and H. F. Schaefer, "The Road to 13-15 Nano Structures: Structures and Energetics of (MYH2)4 Tetramers (M = B, Al, Ga; Y = N, P, As)", J. Phys. Chem. A 114, 516 (2010).
  • 1260. J. J. Wilke and H. F. Schaefer, "The Subtleties of Explicitly Correlated Z-Averaged Perturbation Theory: Choosing an R12 Method for High-Spin Open-Shell Molecules", J. Chem. Phys. 131, 244116 (2009).
  • 1261. J. Gu, Y. Xie, and H. F. Schaefer, "Guanine Nucleotides: Base-Centered and Phosphate-Centered Valence-Bound Radical Anions in Aqueous Solution", J. Phys. Chem. A 114, 1221 (2010).
  • 1262. H. Wang, Y. Xie, I. Silaghi-Dumitrescu, R. B. King, and H. F. Schaefer, "The Mixed Sandwich Compounds of the First Row Transition Metals: Variable Hapticity of the Seven-Memebered Ring", Richard N. Zare Special Issue, Mol. Phys. 108, 883 (2010).
  • 1263. J. C. Hargis, H. F. Schaefer, K. N. Houk, and S. E. Wheeler, "Non-Covalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the DNA Intercalation of (+)-BaP DE-2", J. Phys. Chem. A 114, 2038 (2010).
  • 1264. G. Li, Q.-S. Li, I. Silaghi-Dumitrescu, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienylcobalt Sulfur and Phosphinidene Complexes Cp2Co2E2 (E = S, PX): Comparison with their Iron Carbonyl Analogues", J. Organomet. Chem. 695, 804 (2010).
  • 1265. L. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Prospects for Making Organometallic Compounds with BF Ligands: Fluoroborylene Iron Carbonyls", Inorg. Chem. 49, 1046 (2010).
  • 1266. X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Possibilities for Titanium-Titanium Multiple Bonding in Binuclear Cyclopentadienyltitanium Carbonyls: 16-Electron Metal Configurations and Four-Electron Donor Bridging Carbonyl Groups as Alternatives", Inorg. Chem. 49, 1961 (2010).
  • 1267. J. Gu, Y. Xie, and H. F. Schaefer, "Electron Attachment to the Hydrated Oligonucleotide Dimers: Guanylyl - 3',5' - Cytidine and Cytidylyl - 3',5' - Guanosine", Chem. Eur. J. 19, 5089 (2010).
  • 1268. H. Wang, Z. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation and Variable Hapticity in Binculear Azulene Iron Carbonyl Complexes", Organometallics 29, 630 (2010).
  • 1269. R. Zou, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Metal-Metal Bonding in Binuclear Metal Carbonyls with Three Bridging Methylaminobis (Difluorophosphine) Ligands: Iron, Cobalt and Nickel Derivatives", Inorg. Chem. 19, 2280 (2010).
  • 1270. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Nickel Carbonyl Thiocarbonyls: Metal-Metal Multiple Bonds versus Four-Electron Donor Thiocarbonyl Groups", J. Phys. Chem. A 114, 2365 (2010).
  • 1271. F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer, "Perturbative Triples Corrections in State-Specific Multireference Coupled Cluster Theory", J. Chem. Phys. 132, 74107 (2010).
  • 1272. A. M. Rasmussen, M. C. Lind, S. Kim, and H. F. Schaefer, "Hydration of the Lowest Triplet States of the DNA/RNA Pyrimidines", J. Chem. Theory Comput. 6, 930 (2010).
  • 1273. U. Bozkaya, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer, "The Barrier Height, Unimolecular Rate Constant, and Lifetime for the Decomposition of HN2", J. Chem. Phys. 132, 64308 (2010).
  • 1274. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear and Trinuclear Chromium Carbonyls with Linear Bridging Carbonyl Groups: Isocarbonyl versus Carbonyl Bonding of Carbon Monoxide Ligands", J. Phys. Chem. A 114, 4672 (2010).
  • 1275. L.C. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Major Difference between the Isoelectronic Fluoroborylene Ligands and Carbonyl Ligands: Triply Bridging Fluoroborylene Ligands in Fe3(BF)3(CO)9 Isoelectronic with Fe3(CO)12", Inorg. Chem. 49, 2996 (2010).
  • 1276. A. Bundhun, P. Blowers, P. Ramasami, and H. F. Schaefer, "Quantum Mechanical Modeling for the GeX2/GeHX + GeH4 Reactions (X=H, F, Cl, Br)", J. Phys. Chem. A 114, 4210 (2010).
  • 1277. B. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Metal-Metal Quintuple and Sextuple Bonding in Bent Metallocenes of the Third Row Transition Metals", J. Chem. Theory Comput. 6, 735 (2010).
  • 1278. G. Li, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Decarbonylation of As2Co2(CO)6, A Binuclear Cobalt Carbonyl Derivative of Diarsenic", Inorg. Chim. Acta. 363, 2089 (2010).
  • 1279. X. Feng, C. Xie, Y. Xie, R. B. King, and H. F. Schaefer, "Heptahapticity in Binuclear Cycloheptatrienylmolybdenum Carbonyl Derivatives: The Interplay Between Ring Hapticity/Planarity and Metal-Metal Multiple Bonding", Chemistry An Asian Journal 5, 1192 (2010).
  • 1280. R. A. King, A. Siddiqi, W. D. Allen, and H. F. Schaefer, "Chemistry as a Function of the Fine-Structure Constant and the Electron-Proton Mass Ratio", Phys. Rev. A 81, 42523 (2010).
  • 1281. L. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Highly Unsaturated Binuclear Fluoroborylene Iron Carbonyls Fe2(BF)2(CO)n (n=5, 4): Evidence for a Novel Bridging Difluorodiborene Ligand", Eduardo Castro Special Issue, Int. J. Chemical Modeling
  • 1282. H. Y. Wang, Z. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Terminal versus Bridging Cyclobutadiene Rings in Binuclear Nickel Carbonyl Derivatives: A Cube-Antiprism Twist of the Cyclobutadiene Rings in the Perpendicular Dimetallocene Structures", New J. Chem. 34, 1885 (2010).
  • 1283. X. Gong, Q.S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Dimerization of a Fluorocarbyne Complex to a Tetrahedrane Derivative: Fluorocarbyne and Difluoroacetylene Cobalt Carbonyl Complexes", Dalton T. 39, 5242 (2010).
  • 1284. H.-Q. Wang, X. Chen, Y. Xie, R. B. King, and H. F. Schaefer, "The Mixed Sandwich Compounds C5H5MC8H8 of the First Row Transition Metals: Variable Haptcity of the Eight-Membered Ring", Organometallics 29, 1934 (2010).
  • 1285. B. Galabov, G. Koleva, P. R. Schleyer, and H. F. Schaefer, "Electrophile Affinity: Quantifying Reactivity for the Bromination of Arenes", J. Org. Chem. 75, 2813 (2010).
  • 1286. Q. Cheng, A. C. Simmonett, F. A. Evangelista, Y. Yamaguchi, and H. F. Schaefer, "Characterization of the BNNO Radical", J. Chem. Theory Comput. 6, 1915 (2010).
  • 1287. A. Delcorte, H. F. Schaefer, N. Winogard, and L. Zhiglei, "Biography of Barbara J. Garrison", J. Phys. Chem. C 114, 5241 (2010).
  • 1288. H.-L. Chen, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Trinuclear Cobalt Carbonyl Compounds of the Type ECo3(CO)n (E=CH, CF, P, As, n=9,8,7,6) with Co3E Tetrahedrane Structures", Polyhedron 29, 2177 (2010).
  • 1289. Q. Hao, A. C. Simmonett, Y. Yamaguchi, D. Fang, and H. F. Schaefer, "From Acetylene Complexes to Vinylidene Structures: The GeC2H2 Systems", J. Comput. Chem. 32, 15 (2011).
  • 1290. H.-Q. Yang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Trifluorophosphine as a Bridging Ligand in Homoleptic Binuclear Nickel Complexes", Klaus Ruedenberg Spec. Iss., J. Phys Chem. 114, 8896 (2010).
  • 1291. Z. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienyl Manganese Carbonyl Thiocarbonyls: Four-Electron Bridging Thiocarbonyl Groups of Two Types and a Bridging Acetylenedithiolate Ligand", Eur. J. Inorg. Chem. 26, 4175 (2010).
  • 1292. E. M. Gale, B. Narendrapurapu, A. C. Simmonett, H. F. Schaefer, and T.C. Harrop, "Exploring the Effects of H-Bonding on Synthetic Analogues of Nickel Superoxide Dismutase (Ni-SOD): Experimental and Theoretical Implications for protection of the Ni-SCys Bond", Inorg. Chem. 49, 7080 (2010).
  • 1293. H. Yang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Quest for Trifluorophosphine as Bridging Ligand in Homoleptic Binuclear and Tetranuclear Cobalt Complexes", Molecular Physics 108, 2477 (2010).
  • 1294. A. Y. Sokolov and H. F. Schaefer, "Coordination Properties of Bridging Diazene Ligands in Unusual Diiron Complexes", Organometallics 29, 3271 (2010).
  • 1295. U. Bozkaya and H. F. Schaefer, "The Ten Transparent Dinitronaphthalene Isomers and their Radical Anions", Mol Quantum Mechanics Spec Iss, Mol Physics 108, 2491 (2010).
  • 1296. Q. Cheng, J. Gu, K. R. Compaan, and H. F. Schaefer, "Hydroxyl Radical Reactions with Adenine: Reactant Complexes, Transitions States, and Product Complexes", Chem. Eur. J. 16, 11848 (2010).
  • 1297. H. Feng, H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Variable Haptactity of the Cyclooctatetraene Ring in Sandwich Compounds of the First Row Transition Metals", J. Organomet. Chem. 695, 2461 (2010).
  • 1298. Q. Wu, Y. Yamaguchi, Q. Li, and H. F. Schaefer, "Unusual Isomers of Disilacyclopropenylidene", J. Phys. Chem. A 114, 7102 (2010).
  • 1299. L. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Fe3(BF)3(CO)8 Structures with Face-Semibridging Fluoroborylene Ligands and a Bicapped Tetrahedral Fe3B3 Cluster Isoelectronic with Os6(CO)18", New J. Chem. 34, 2813 (2010).
  • 1300. Y. Wang, Y. Xie, M.A. Abraham, R.J. Gilliard, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Carbene Stabilized Parent Phosphinidene", Dietmar Seyferth Spec. Iss., Organomatallics 29, 4778 (2010).
  • 1301. H. Liu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Triple Decker Sandwiches and Related Compounds of the First Row Transition Metals Containing Cyclopentadienyl and Benzene Rings", J. Phys. Chem. A 114, 8156 (2010).
  • 1302. W. D. Allen and H. F. Schaefer, "Counterfactual Quantum Chemistry of Water", Water and Life: The Unique Prop. of H2O 0, 119 (2010).
  • 1303. H. M. Jaeger, H. F. Schaefer, J. Demasion, A. G. Csaszar, and W. D. Allen, "Lowest-Energy Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures", J. Chem. Theory Comput. 6, 3066 (2010).
  • 1304. Z. Sun, H. Wang, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation and Variable Hapticity in Binuclear Azulene Magnese Carbonyl Complexes", Dalton T. 39, 10702 (2010).
  • 1305. T. Lu, Q. Hao, A. C. Simmonett, F. A. Evangelista, Y. Yamaguchi, D.-C. Fang, and H. F. Schaefer, "Low-Lying Triplet States of Diphosphene and Diphosphinylidene", J. Phys. Chem. A 114, 9617 (2010).
  • 1306. S. Kim and H. F. Schaefer, "Vertical Detachment Energies of Anionic Thymidine: Microhydration Effects", J. Chem. Phys. 133, 144305 (2010).
  • 1307. H. Wang, Z. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Chromium-Chromium Bonding in Binuclear Azulene Chromium Carbonyl Complexes", Eur. J. Inorg. Chem. 0, 5161 (2010).
  • 1308. J. Gu, N.-B. Wong, Y. Xie, and H. F. Schaefer, "Electron Attachment to a Hydrated DNA Duplex: The Dinucleoside Phosphate Deoxyguanylyl - 3', 5' - Deoxycytidine", Chem. Eur. J. 16, 13155 (2010).
  • 1309. N. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Diverse Roles of Hydrogen in Rhenium Carbonyl Chemistry: Hydrides, Dihydrogen Complexes, and a Formyl Derivative", J. Phys. Chem. A 114, 11670 (2010).
  • 1310. L. Xu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Fluoroborylene Manganese Carbonyls", Inorg. Chim. Acta 363, 3538 (2010).
  • 1311. G. Li, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Decarbonylation of P2 CO2(CO)6, a Binary Cobalt Carbonyl Derivative of Diphosphorus", Ioan Silaghi-Dumitrescu Special Issue, Revue Roumaine de Chimie 55, 747 (2010).
  • 1312. Y. Wang, Y. Xie, M. Y. Abraham, R.J. Gillard, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "A Stable Anionic N-Heterocyclic Dicarbene", J. Am. Chem. Soc. 132, 14370 (2010).
  • 1313. Q. Wu, Q. Hao, J. J. Wilke, A. C. Simmonett, Y. Yamaguchi, Q. Li, D.-C. Fang, and H. F. Schaefer, "Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C = C = C)", J. Chem. Theory Comput. 6, 3122 (2010).
  • 1314. X. Gong, Q.S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Boronyl Ligand as a Member of the Isoelectric Series BO- -> CO -> NO+ : Viable Cobalt Boranyl Derivatives?", Inorg. Chem. 49, 10820 (2010).
  • 1315. H. Liu, Q.S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Triple Decker Sandwiches and Related Compounds of the First Row Transition Metals Containing Cyclopentadienyl and Benzene Rings", J. Phys. Chem. A 114, 8156 (2010).
  • 1316. A. C. Simmonett, J. J. Wilke, H. F. Schaefer, and W. Kutzelnigg, "Density Cumulant Functional Theory: First Implementation and Benchmark Results for the DCFT-06 Model", J. Chem. Phys. 113, 17412 (2010).
  • 1317. A. Bundhun, H. H. Abdallah, P. Ramasami, and H. F. Schaefer, "Germylenes: Structures, Electron Affinities, and Singlet-Triplet Gaps of the Conventional XGeCY3 (X=H,F,Cl,Br and I; Y=F and Cl) Species and the Unexpected Cyclic XGeCY3 (Y = Br and I) Systems", J. Phys. Chem. A 114, 13198 (2010).
  • 1318. D. S. Hollman, A. C. Simmonett, and H. F. Schaefer, "The Benzene + OH Potential Energy Surface: Itermediates and Transition States", Phys. Chem. Chem. Phys. 13, 2214 (2011).
  • 1319. Q. Luo, Q. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Substantial Dissociation Energies for the Recently Synthesized NC-Ag-NH3 and Br-Ag-NH3 Molecules and their Isovalent Family Members M(CN)XY3 and M(Br)XY3 (M=Cu, Ag, Au; X=N, P; Y=H, F)", J. Chem. Theory Comput. 7, 131 (2011).
  • 1320. C. Wang, X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Copper Formal Oxidation States Above +1 in Organometallic Chemistry: The Possibilty of Synthesizing Cyclopentadienyl Copper Chlorides by Oxidative Addition Reactions", Theoretical Chem. Accounts 128, 367 (2011).
  • 1321. P. N. Ascik, J. J. Wilke, A. C. Simmonett, Y. Yamaguchi, and H. F. Schaefer, "The Beryllium Tetramer: Profiling an Elusive Molecule", J. Chem. Phys. 134, 7411 (2011).
  • 1322. J. Deng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Trifluorosulfane Ligand as an Analogue of the Nitrosyl Ligand: Highly Exothermic Fluorine Transfer Reactions from Sulfur to Metal in the Chemistry of SF3 Metal Carbonyls of the First Row Transition Metals", Inorg. Chem. 50, 2824 (2011).
  • 1323. Y. Wang, Y. Xie, M. Y. Abraham, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Anionic N-Hetercyclic Dicarbene-Borane Binuclear Complexes", Organometallics 30, 1303 (2011).
  • 1324. J. C. Hargis, E. Vohringer-Martinez, H. L. Woodcock, A. Toro-Labbe, and H. F. Schaefer, "Characterizing the Mechanism of the Double Proton Transfer in the Formamide Dimer", J. Phys. Chem. A 115, 2650 (2011).
  • 1325. Y. Zeng, S. Wang, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Open Chains Versus Closed Rings: Comparison of Binuclear Butadiene Iron Carbonyls with their Cyclobutadiene Analogues", New J. Chem. 35, 920 (2011).
  • 1326. X. Zhai, G. Li, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienylmetal Cyclooctatetraene Derivatives of the First Row Transition Metals: Effects of Ring Conformation on the Bonding of an Eight-Membered Carbocyclic Ring to a Pair of Metal Atoms", J. Phys. Chem. A 115, 3133 (2011).
  • 1327. M. P. Pu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Mononuclear Homoleptic Allyl Complexes of the First Row Transition Metals: Species with Unusual Metal Electronic Configurations", J. Phys. Chem A 115, 4491 (2011).
  • 1328. T. Lu, J. J. Wilke, Y. Yamaguchi, and H. F. Schaefer, "Anharmonic Rovibrational Analysis for Disilacyclopropenylidene (Si2CH2)", J. Chem. Phys. 134, 164101 (2011).
  • 1329. F. Cheng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Structural and Thermodynamic Aspects of the Dissociation of Cyclopentadienyl Rings from Homoleptic Cyclopentadienyl Early Transition Metal and Lanthanide Derivatives", Chem. Phys. 384, 1 (2011).
  • 1330. S. Kim, S. Wang, and H. F. Schaefer, "Structures. Energetics, and Aromaticities of the Tetrasilacyclobutadiene Dianion and Related Compounds: (Si4H4)2-, (Si4H4)2- • 2Li+, [Si4(SiH3)4J. Phys. Chem. A 115, 5478 (2011).
  • 1331. H. Li, H. Feng, W. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Pentalene Iron Carbonyl Complexes", Eur. J. Inorg. Chem. 17, 2746 (2011).
  • 1332. Y. Liu, S. Li, X.-J. Yang, Q.-S. Li, Y. Xie, H. F. Schaefer, and B. Wu, "Alkali Metal Compounds of a Gallium (I) Carbene Analogue {:Ga[N(Ar)C(Me)]2} (Ar=2,6-iPr2C6H3)", J. Organomettalic Chem 696, 1450 (2011).
  • 1333. S. Li, X.-J. Yang, Y. Liu, Y. Zhao, Q.-S. Li, Y. Xie, and H. F. Schaefer, "Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with α-Diimine Ligands: A Computational Study", Organometallics 30, 3114 (2011).
  • 1334. H. Feng, W. Sun, Y. Xie, and H. F. Schaefer, "Structures and Energetics of the t-Butyl Cation: The Final Answer or a Never-Ending Story", Chem. Eur. J. 0, 0 (2011).
  • 1335. A. Y. Sokolov and H. F. Schaefer, "Ground and Excited State Properties of Photoactive Platinum (IV) Diazido Complexes: Theoretical Considerations", Dalton T. 40, 7571 (2011).
  • 1336. J. Kong, J.-J. Zou, G. Koleva, B. Galabov, H. F. Schaefer, and P. R. Schleyer, "The Inherent Competition between Addition and Substitution Reactions of Br2 with Benzene and Arenes", Angew. Chem. Int. Ed. 50, 6809 (2011).
  • 1337. M. Y. Abraham, Y. Wang, Y. Xie, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Cleavage of Carbene-Stabilized Disilicon", J. American. Chem. Soc 133, 8874 (2011).
  • 1338. H. Li, H. Feng, W. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Mononuclear Bis(pentalene) Sandwich Compounds of the First-Row Transition Metals: Variable Hapticity of the Pentalene Rings and Intramolecular Coupling Reactions", New J. Chem. 35, 1718 (2011).
  • 1339. L. Tong, Q. Luo, Q.S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Remarkable Nb2(CO)12( with Seven-Coordinate Niobium: Decarbonylation to Nb2((CO)11( and Nb2((CO)10(", J. Chem. Theory Comput. 7, 2112 (2011).
  • 1340. J. J. Wilke and H. F. Schaefer, "Spin-Restricted Explicity Correlated Coupled Cluster for High-Spin Open-Shell Molecules. The Z-Averaged CCSD-R12 Approach", J. Chem. Theory Comput. 7, 2416 (2011).
  • 1341. K. R. Compaan, J. J. Wilke, and H. F. Schaefer, "Aluminum Foils: the Contrasting Characters of Hyperconjungation and Steric Repulsion in Aluminum Dimetallocenes", J. Am. Chem. Soc. 133, 13387 (2011).
  • 1342. H. M. Jaeger, H. F. Schaefer, E.G. Hohenstein, and C. D. Sherrill, "Protonated Benzene Dimer: Demystifying Intermolecular Interactions of Complex Systems", Computational and Theoretical Chemistry 973, 47 (2011).
  • 1343. Y. Wang, Y. Xie, M. Y. Abraham, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Carbene-Stablized Diphosphorus: Bidentate Complexation of BH2(+", Chem. Commun. 47, 9224 (2011).
  • 1344. J. Chen, S. Chen, L. Zhang, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Dimethylaminoborole Iron Carbonyls: Iron-Iron Multiple Bonding vs Nitrogen -> Iron Dative Bonding", E.D. Jemmis Special Issue, Theoretical Chem. Accounts
  • 1345. H. Feng, W. Sun, Y. Xie, and H. F. Schaefer, "Is There an Entrance Complex for the F + NH3 Reaction?", Yuan T. Lee Special Issue, Chemistry an Asian Journal 6, 3152 (2011).
  • 1346. Q. K. Chi, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Unsaturation in Homoleptic Tetranuclear Iridium Carbonyls: A Comparison of Density Functional Theory with the MP2 Method in Metal Cluster Structures", Sigeru Nagase Special Issue, Theoretical Chemistry Accounts 130, 393 (2011).
  • 1347. N. B. Jaufeerally, H. H. Abdallah, P. Ramasami, and H. F. Schaefer, "Telluroformaldehyde and its Derivatives: Structures, Ionization Potentials, Electron Affinities, and Singlet-Triplet Gaps of the X2(CTe and XYCTe (X, Y=H, F, Cl, Br, I and CN) Species", E.D. Jemmis Special Issue, Theoretical Chemistry Accounts
  • 1348. H. Liu, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Triple Decker Sandwich Versus Rice-Ball Structures for Tris(Benzene)Dimetal Derivatives of the First Row Transition Metals", J. Phys. Chem. A 115, 9022 (2011).
  • 1349. N. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Edge-Bridging and Face-Bridging Hydrogen Atoms in Trinuclear Rhenium Carbonyl Hydrides", Eur. J. Inorg. Chem. 0, 4626 (2011).
  • 1350. U. Bozkaya, J. M. Turney, Y. Yamaguchi, H. F. Schaefer, and C. D. Sherrill, "Quadratically-Convergent Orbital-Optimized Coupled-Cluster Doubles Method (QC-OD) and Orbital Second-Order Moller-Plesset Perturbation Theory (OC-OMP2)", J. Chem. Phys. 135, 10410 (2011).
  • 1351. H. Wang, Z. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Analogs of the Lavallo-Grubbs Compound: Equilateral, Isoscles, and Scalene Metal Triangles in Trinuclear Cyclooctraene Complexes M3(C8H8)3 of the First Row Transition Metals (M=Ti, V, Cr, Mn, Fe, Co, Ni)", Inorg. Chem. 50, 9256 (2011).
  • 1352. J. M. Turney, A. C. Simmonett, R.M. Parrish, E.G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, "Psi4: An Open-Source Ab Initio Electronic Structure Program", WIREs Comput. Mol. Sci. 2, 556 (2011).
  • 1353. E. M. Gale, A. C. Simmonett, J. Tesler, H. F. Schaefer, and T.C. Harrop, "Toward Functional Ni-SOD Biomimetics: Achieving a Structural/Electronic Correlation with Redox Dynamics", Inorg. Chem. 50, 9216 (2011).
  • 1354. J. Agarwal, J. M. Turney, and H. F. Schaefer, "Reaction Energetics for the Abstraction Process C2H3 + H2 -> C2H4 + H", J. Phys. Chem. Lett. 2, 2587 (2011).
  • 1355. C. Wang, X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Are Formal Oxidation States Above One Viable in Cyclopentadieny/Copper Cyanides", J. Mol. Modeling 0, 0 (2011).
  • 1356. L. Xu, Q.-S. Li, R. B. King, and H. F. Schaefer, "Coupling of Flouroborylene Ligands to Give a Viable Cyclopentadienyl Iron Carbonyl Complex of Difluorodiborene (F-B=B-F)", Organometallics 30, 5084 (2011).
  • 1357. T. Lu, Q. Hao, J. J. Wilke, Y. Yamaguchi, D.-C. Fang, and H. F. Schaefer, "Silylidene (SiCH2) and its Isomers: Anaharmonic Rovibrational Analyses for Silylidene, Silaacetylene, and Silavinylidene", Boris Galabov Special Issue, J. Mol. Struct. 0, 0 (2011).
  • 1358. E.G. Hohenstein, R.M. Parrish, C. D. Sherrill, J. M. Turney, and H. F. Schaefer, "Large-Scale Symmetry-Adapted Perturbation Theory Computations via Density Fitting and Laplace Transformation Techniques: Investigating the Fundamental Forces of DNA-Intercalator Interactions", J. Chem. Phys. 135, 174107 (2011).
  • 1359. G. Koleva, B. Galabov, J. Kong, H. F. Schaefer, and P. R. Schleyer, "Electrophilic Aromatic Sulfnation with SO3", J. Am. Chem. Soc. 133, 19094 (2011).
  • 1360. J. Gu, J. Wang, Y. Xie, J. Leszczynski, and H. F. Schaefer, "The Structure and Electronic Property Responses to the Arsenic/Phosphorus Exchange of DNA in B-Form", J. Comput. Chem. 0, 0 (2011).
  • 1361. B. S. Narendrapurapu, A. C. Simmonett, H. F. Schaefer, J.A. Miller, and S.J. Klippenstein, "Combustion Chemistry: Important Features of the C3H3 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States", J. Phys. Chem. A 115, 14209 (2011).
  • 1362. Y. Lin, H. Wang, S. Gao, and H. F. Schaefer, "Hydrogen-Bonded Proton Transfer in the Protonated Guanine-Cytosine (GC+H)+ Base Pair", J. Phys. Chem. B 115, 11746 (2011).
  • 1363. Q. Cheng, J. Gu, K. R. Compaan, and H. F. Schaefer, "Isoguanine Formation from Adenine", Chem. Eur. J. 0, 0 (2011).
  • 1364. Z. Zhang, Q.-S. Li, R. B. King, and H. F. Schaefer, "New Structural Features in Tetranuclear Iron Carbonyl Thiocarbonyls: Exotriangular Irons Atoms and Six-Electron Donor Thiocarbonyl Groups Bridging for Iron Atoms", Eur. J. Inorg. Chem. 0, 0 (2011).
  • 1365. B. Peng, S. R. McNew, Q.-S. Li, Y. Xie, and H. F. Schaefer, "Remarkable Hydrogen Bonding in the Radical Anions of Guanine-Cytosine and Adenine-Thymine", Chem. Phys. Lett. 523, 120 (2012).
  • 1366. A. Bundhun, P. Ramasami, H. F. Schaefer, and P. P. Gaspar, "Stannylenes: Structures, Electron Affinities, Ionization Potentials, and Singlet-Triplet Gaps of SnX2/SnXY and XSnR/SnR2/SnRR' Species (X; Y = H, F, Cl, Br, I and R; R' = CH3, SiH3, GeH3, SnH3Inorg. Chem. 51, 851 (2012).
  • 1367. H. F. Schaefer, "Scientific Biography of Professor Boris Galabov", Boris Galabov Special Issue, J. Mol. Structure 1009, 1 (2012).
  • 1368. H. Li, H. Feng, W. Sun, Q. Fan, Y. Xie, R. B. King, and H. F. Schaefer, "Tetramethyleneethane as a Bis (Allyic) Ligand: 16-Electron Cobalt Configurations in Preference to Cobalt-Cobalt Bonding", F. Gordon A. Stone Special Issue, Organometallics
  • 1369. P. N. Ascik, R. Rugango, A. C. Simmonett, K. R. Compaan, and H. F. Schaefer, "The Beryllium Pentamer: Trailing an Uneven Sequence of Disslocation Energies", Chem Phys Chem
  • 1370. Y. Chang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Iron Boronyl Carbonyls Isoelectronic with the Well-Known Decacarbonyldimanganese", New J. Chem. 36, 1022 (2012).
  • 1371. D. S. Hollman and H. F. Schaefer, "In Search of the NExt Holy Grail of Polyoxide Chemistry: Explicitly Correlated Ab Initio Full Quartic Force Fields for HOOH, HOOOH, HOOOOH, and their Isotopologues", J. Chem. Phys. 136, 84302 (2012).
  • 1372. J. Gu, G. Liang, Y. Xie, and H. F. Schaefer, "Electron Attachment to Solvated dGpdG: Base-Centered Valence-Bound Radical Anions", Chem. Eur. J. 18, 5232 (2012).
  • 1373. H. Li, H. Feng, W. Sun, Q. Fan, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Pentalene Manganese Carbonyl Complexes: Conventional Trans and Unconditional Cis Structures", Dudley R. Herschbach Special Issue, Mol. Phys 110, 1637 (2012).
  • 1374. L. Tang, Q. Luo, Q. S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "The Quest for Metal-Metal Quadruple and Quintuple Bonds in Metal Carbonyl Derivatives: Nb2(CO)8", J. Chem. Theory Comput. 8, 862 (2012).
  • 1375. Q. Wu, Q. Hao, J. J. Wilke, Y. Yamaguchi, Q. Li, D.-C. Fang, and H. F. Schaefer, "Anharmonic Vibrational Analyses for the 1-Silacyclopropenylidene Molecule and Its Three Isomers", William H. Miller Special Issue, Mol. Phys. 110, 783 (2012).
  • 1376. J. Agarwal, E. Fujita, H. F. Schaefer, and J. T. Muckerman, "Mechanisms for CO Production from CO2 Using Re(bpy)(CO)3X Catalysts in the Absence of Teritiary Amines", J. Am. Chem. Soc. 134, 5180 (2012).
  • 1377. S. Vogt-Geisse and H. F. Schaefer, "Reducing and Reversing the Diphosphene-Diphosphinylidene Energy Separation", J. Chem. Theory Comput. 8, 1663 (2012).
  • 1378. U. Bozkaya, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer, "The Lowest-Lying Electronic Singlet and Triplet Potential Energy Surfaces for the HNO-NOH System: Energetics, Unimolecular Rate Constants, Tunneling and Kinetic Isotope Effects for the Isomerization and Dissociation Reactions", J. Chem. Phys. 136, 164303 (2012).
  • 1379. Q. Hao, T. Lu, J. J. Wilke, A. C. Simmonett, Y. Yamaguchi, D.-C. Fang, and H. F. Schaefer, "The 1-Germavinylidene (Ge=CH2), Germyne (HGeCH), and 2-Germavinylidene (H2Ge=C) Molecules and Isomerization Reactions among Them: Anharmonic Rovibrational Analyses", J. Phys. Chem. A 116, 4578 (2012).
  • 1380. Q. Fan, H. Feng, W. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "The Umbrella-Shaped Trimethylenemethane Ligand in Iron Carbonyl Chemistry: Comparison with Butadiene and Cyclobutadiene Analogues", Organometallics 31, 3610 (2012).
  • 1381. A. Gupta, H. M. Jaeger, K. R. Compaan, and H. F. Schaefer, "Electron Attachment to the Guanine-Cytosine Nucleic Acid Base Pair and the Effects of Mono-Hydration and Proton Transfer", J. Phys. Chem. B. 116, 5579 (2012).
  • 1382. J. Agarwal, A. C. Simmonett, and H. F. Schaefer, "Fundamental Vibrational Frequencies and Spectroscopic Constants for the Methylperoxyl Radical CH3O2 and Related Isotopologues 13CH3OO, CH318O18O, and CD3OO", Peter R. Taylor Special Issue, Molecular Physics 110, 2419 (2012).
  • 1383. A. M. Morrison, J. Agarwal, H. F. Schaefer, and G. E. Douberly, "Infrared Laser Spectroscopy of the CH3OO Radial Formed from the Reaction of CH3 and O2 within a Helium Nanodroplet", J. Phys. Chem. A 116, 5299 (2012).
  • 1384. U. Bozkaya and H. F. Schaefer, "Symmetric and Asymmetric Triple Excitation Corrections for the Oribital-Optimzed Coupled-Cluster Doubles Method: Improving Upon CCSD(T) and CCSD(T)^. Preliminary Applications", J. Chem. Phys. 136, 204114 (2012).
  • 1385. Y. Zhao, X. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Molybdenum-Molybdenum Multiple Bonding in Homoleptic Molybdenum Carbonyls: Comparison with Their Chromium Analogues", J. Phys. Chem. A 116, 5698 (2012).
  • 1386. J. Agarwal, B. C. Sanders, E. Fujita, H. F. Schaefer, T.C. Harrop, and J. T. Muckerman, "Exploring the Intermediates of Photochemical CO2 Reduction: Reaction of Re(dmb)(CO)3COOH with CO2", Chem. Commun. 0, 6797 (2012).
  • 1387. J. Gu, J. Leszczynski, and H. F. Schaefer, "Interactions of Electrons with Bare and Hydrated Biomolecules", Chemical Reviews 112, 5603 (2012).
  • 1388. N. Dou, Q. S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Disulfide Ligands and Sulfur-Bridging Carbonyls: Remarkable Examples in Manganese Carbonyl Complexes", Alfred Werner Special Issue, Polyhedron 52, 1375 (2013).
  • 1389. B. Galabov, S. Ilieva, G. Koleva, W. D. Allen, H. F. Schaefer, and P. R. Schleyer, "Structure-Reactivity Relationships for Aromatic Molecules: Electrostatic Potentials at Nuclei and Electrophile Affinity Indices", WIREs Comput. Mol. Sci. 3, 37 (2013).
  • 1390. Y. Zhang, D. S. Hollman, and H. F. Schaefer, "From Strong van der Waals Complexes to Hydrogen Bonding: From CO⋯H2O to CS⋯H2O and SiO⋯H2O Complexes", J. Chem. Phys. 136, 244305 (2012).
  • 1391. G. Li, L. Zhou, Q.-S. Li, Y. Xie, and H. F. Schaefer, "The Entrance Complex, Transition State, and Exit Complex for the F + H2O → HF + OH Reaction. Definitive Predictions. Comparison with Popular Density Function Methods", Phys. Chem. Chem. Phys. 14, 10891 (2012).
  • 1392. R.J. Gilliard, M. Y. Abraham, Y. Wang, P. Wei, Y. Xie, B. Quillian, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Carbene-Stabilized Beryllium Brohydride", J. Am. Chem. Soc. 134, 9953 (2012).
  • 1393. R. Jin, X. Chen, Q. Du, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Nine-Electron Donor Bridging Indenyl Ligands in Binuclear Iron Carbonyls", Organometallics 31, 5005 (2012).
  • 1394. R. B. King, Z. Zhang, Q.-S. Li, and H. F. Schaefer, "Structural Changes Upon Replacing Carbonyl Groups with Thiocarbonyl Groups in First Row Transition Metal Derivatives: New Insights", Perspective Article, Phys. Chem. Chem. Phys. 14, 14743 (2012).
  • 1395. Y. Lin, H. Wang, S. Gao, R. Li, and H. F. Schaefer, "Hydrogen-Bonded Double-Proton Transfer in Five Hydrogenated Guanine Cytosine Base Pairs", J. Phys. Chem. B 116, 8908 (2012).
  • 1396. H. Li, H. Feng, W. Sun, Q. Fan, Y. Xie, R. B. King, and H. F. Schaefer, "Bis(heptalene) Submarine Metal Dimer Sandwich Compounds (C12H10)2 M2 (M=Ti, V, Cr, Mn, Fe, Co, Ni)", Peter Politzer Special Issue, J. Mol. Model. 19, 2723 (2013).
  • 1397. A. Y. Sokolov, J. J. Wilke, A. C. Simmonett, and H. F. Schaefer, "Analytic Gradients for Density Cumulant Functional Theory: The DCFT-06 Model", J. Chem. Phys. 137, 54105 (2012).
  • 1398. Y. Zeng, H. Feng, Y. Xie, and H. F. Schaefer, "Some Remarkably Stable Chalcogen(II) Dications, Including Comparisons with their Structurally Distinct Monocations and Neutrals", New J. Chem. 36, 2000 (2012).
  • 1399. Y. Wang, Y. Xie, M. Y. Abraham, R.J. Gilliard, P. Wei, C. F. Campana, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "NHC-Stabilized Triorganozincates: Syntheses, Structures, and Transformation to Abnormal Carbene-Zinc Complexes", Angew. Chem. 51, 10173 (2012).
  • 1400. Y. Xie, H. F. Schaefer, R. Silaghi-Dumitrescu, B. Peng, Q.S. Li, J. A. Stearns, and T. R. Rizzo, "Conformational Preferences of Gas-Phase Helices: Experiment and Theory Struggle to Agree: The Seven-Residue Peptide Ac-Phe-(Ala)5-Lys-H+", Chem. Eur. J. 18, 12945 (2012).
  • 1401. S. Ng, F. Md. Salleh, Y. Xie, and H. F. Schaefer, "13C NMR Relaxation and Computational Study of Anisole and Derivatives in the Solution State", J. Phys. Org. Chem. 25, 1374 (2012).
  • 1402. A. Y. Sokolov, S. Mittal, A. C. Simmonett, and H. F. Schaefer, "Characterization of the t-Butyl Radical and its Elusive Anion", J. Chem. Theory Comput. 8, 4323 (2012).
  • 1403. D. S. Hollman and H. F. Schaefer, "Arbitrary Order El'yashevich-Wilson B Tensor Formulas for the Most Frequently Used Internal Coordinates in Molecular Vibrational Analyses", J. Chem. Phys. 137, 164102 (2012).
  • 1404. A. Bundhun, H. H. Abdallah, P. Ramasami, P. P. Gaspar, and H. F. Schaefer, "Dicyanogermylenes: A Tale of Isomers and Interconversions", Inorg. Chem. 51, 12152 (2012).
  • 1405. H. Li, H. Feng, W. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Alkyne Dichotomy: Splitting of Bis(dialkylamino)acetylenes, Dimethyloxyacetylene, Bis(methylthio)acetylene, and Their Heavier Congeners to Give Carbyne Ligands in Iron Carbonyl Derivatives", Organometallics 32, 88 (2013).
  • 1406. A. Y. Sokolov, A. C. Simmonett, and H. F. Schaefer, "Density Cumulant Functional Theory: The DC-12 Method. An Improved Description of the One-Particle Density Matrix", J. Chem. Phys. 138, 24107 (2013).
  • 1407. A. Peng, X. Zhang, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Coaxial versus Perpendicular Structures for a Range of Binuclear Cyclopentadienylpalladium Derivatives", New J. Chem. 37, 775 (2013).
  • 1408. H. Feng, W. Sun, Y. Xie, and H. F. Schaefer, "Moving on from F+H2: The More Challenging Reaction between Atomic Fluorine and Methylamine", ChemPhysChem 14, 896 (2013).
  • 1409. Y. Zeng, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Metallametallocenes: Sandwich Compounds of the First-Row Transition Metals (M, M′ = Fe, Co, Ni) Containing a Metallacyclopentadiene Ring", Eur. J. Inorg. Chem. 2013, 2070 (2013).
  • 1410. M. Y. Abraham, Y. Wang, Y. Xie, R.J. Gilliard, P. Wei, B. J. Vaccaro, M. K. Johnson, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Oxidation of Carbene-Stabilized Diarsenic: Diarsene Dications and Diarsenic Radical Cations", J. Am. Chem. Soc. 135, 2486 (2013).
  • 1411. J. Guan, K. R. Compaan, H. F. Schaefer, and H. Li, "Formylmethylene: The Triplet Ground State and the Lowest Singlet State", J. Phys. Chem. A 117, 2152 (2013).
  • 1412. D. S. Hollman, J. J. Wilke, and H. F. Schaefer, "Explicitly Correlated Atomic Orbital Basis Second Order Møller-Plesset Theory", J. Chem. Phys. 138, 64104 (2013).
  • 1413. Q. Luo, K. R. Compaan, and H. F. Schaefer, "Easy Chairs: The Conformational Preferences of Polyfluorocyclohexanes", Royal Society of Chemistry (RSC) Advances 3, 6572 (2013).
  • 1414. J. W. Mullinax, D. S. Hollman, and H. F. Schaefer, "Tetragermacyclobutadiene: Energetically Disfavored with Respect to Its Structural Isomers", Chem. Eur. J. 19, 7487 (2013).
  • 1415. Q. Fan, H. Feng, W. Sun, H. Li, Y. Xie, R. B. King, and H. F. Schaefer, "A New Type of Sandwich Compound: Homoleptic Bis(trimethylenemethane) Complexes of the First Row Transition Metals", New J. Chem. 37, 1545 (2013).
  • 1416. Z. Sun, H. F. Schaefer, Y. Xie, Y. Liu, and R. Zhong, "Does the Metal-Metal Sextuple Bond Exist in the Bimetallic Sandwich Compounds Cr2(C6H6)2, Mo2(C6H6)2, and W2(C6H6)2?", Werner Kutzelnigg Special Issue, Mol. Phys. 111, 2523 (2013).
  • 1417. Q. Fan, H. Li, H. Feng, W. Sun, T. Lu, A. C. Simmonett, Y. Xie, and H. F. Schaefer, "New Potential Energy Surface Features for the Li + HF → LiF + H Reaction", Takeshi Oka Special Issue, J. Phys. Chem. A 117, 10027 (2013).
  • 1418. P. L. Raston, J. Agarwal, J. M. Turney, H. F. Schaefer, and G. E. Douberly, "The Ethyl Radical in Superfluid Helium Nanodroplets: Rovibrational Spectroscopy and Ab Initio Computations", J. Phys. Chem. 138, 194303 (2013).
  • 1419. H. Li, H. Feng, W. Sun, Y. Zhang, Q. Fan, K. A. Peterson, Y. Xie, and H. F. Schaefer, "The Alkaline Earth Dimer Cations (Be2+, Mg2+, Ca2+, Sr2+, and Ba2+). Coupled Cluster and Full Configuration Interaction Studies", Special Issue in Honor of Professor Martin Quack, Mol. Phys. 111, 2292 (2013).
  • 1420. L. Horný, H. F. Schaefer, F. Ünlü, and M. Willeke, "Theoretical Investigation of the Cyclopropene Cation C34+", Martin Quack Special Issue, Mol. Phys. 111, 2306 (2013).
  • 1421. H. Li, H. Feng, W. Sun, Y. Xie, and H. F. Schaefer, "Diatomic Silylynes, Germylynes, Stannylynes, and Plumbylynes: Structures, Dipole Moments, Dissociation Energies, and Quartet-Doublet Gaps of EH and EX (E = Si, Ge, Sn, Pb; X = F, Cl, Br, I)", Inorg. Chem. 52, 6849 (2013).
  • 1422. H. Li, H. Feng, W. Sun, R. B. King, and H. F. Schaefer, "Extreme Metal Carbonyl Back Bonding in Cyclopentadienylthorium Carbonyls Generates Bridging C2O2 Ligands by Carbonyl Coupling", Inorg. Chem. 52, 6893 (2013).
  • 1423. B. S. Narendrapurapu, N. A. Richardson, A. V. Copan, M. L. Estep, Z. Yang, and H. F. Schaefer, "Investigating the Effects of Basis Set on Metal-Metal and Metal-Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals", J. Chem. Theory Comput. 9, 2930 (2013).
  • 1424. N. B. Jaufeerally, H. H. Abdallah, P. Ramasami, and H. F. Schaefer, "Journey through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogues: H2A═Te and HFA═Te (A = C, Si, and Ge)", J. Phys. Chem. A 117, 5567 (2013).
  • 1425. S. Vogt-Geisse, A. Y. Sokolov, S. R. McNew, Y. Yamaguchi, and H. F. Schaefer, "Structures and Transition States of Ge2CH2", J. Phys. Chem. A 117, 5765 (2013).
  • 1426. J. Deng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Hexafluorocyclopentadiene Iron Carbonyls: Bis(dihapto) Versus Trihapto-Monohapto Bonding in Iron-Iron Bonded Structures", New J. Chem. 37, 2902 (2013).
  • 1427. P. Ramasami, H. H. Abdallah, E. F. Archibong, P. Blowers, T. A. Ford, R. Kakkar, Z. Shuai, and H. F. Schaefer, "Assessment of Theoretical Methods for the Study of Hydrogen Abstraction Kinetics of Global Warming Gas Species During Their Degradation and Byproduct Formation", Pure Appl. Chem. 85, 1901 (2013).
  • 1428. Y. Guo, M. Zhang, Y. Xie, and H. F. Schaefer, "Some Critical Features of the Potential Energy Surface for the Cl + H2O → HCl + OH Forward and Reverse Reactions", J. Chem. Phys. 139, 41101 (2013).
  • 1429. G. Li, Q.-S. Li, Y. Xie, and H. F. Schaefer, "The F + (H2O)2 Reaction: The Second Water Removes the Barrier", Curt Wittig Special Issue, J. Chem. Phys. A 117, 11979 (2013).
  • 1430. H. Li, H. Feng, W. Sun, Q. Fan, Y. Xie, R. B. King, and H. F. Schaefer, "Bonding of Iron Tricarbonyl Units to Heptafulvene: Trimethylenemethane, Butadiene, and Allylic Coordination Modes", Organometallics 32, 4912 (2013).
  • 1431. G. Li, L. Zhou, X. Zhai, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Methylaminobis(difluorophosphine) Iron Carbonyls: Phosphorus-Nitrogen Bond Cleavage in Preference to Iron-Iron Multiple Bond Formation", New J. Chem. 37, 3294 (2013).
  • 1432. Y. Qiu, A. Y. Sokolov, Y. Yamaguchi, and H. F. Schaefer, "BeCH2: The Simplest Metal Carbene. High Levels of Theory", J. Phys. Chem. A 117, 9266 (2013).
  • 1433. A. Y. Sokolov, D. B. Magers, J. I. Wu, W. D. Allen, P. R. Schleyer, and H. F. Schaefer, "Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges", J. Chem. Theory Comput. 9, 4436 (2013).
  • 1434. K. R. Compaan, J. Agarwal, B. E. Dye, Y. Yamaguchi, and H. F. Schaefer, "Toward Detection of AlCH2 and AlCH2+ in the Interstellar Medium", Astrophys. J. 778, 125 (2013).
  • 1435. Q. Fan, H. Feng, W. Sun, Y. Xie, C.-H. Wu, W. D. Allen, and H. F. Schaefer, "The Li•••HF van der Waals Minimum and the Barrier to the Deep HF–Li Potential Well", Special Issue – Seventh Molecular Quantum Mechanics Conference, Molecular Physics 112, 770 (2014).
  • 1436. A. Y. Sokolov and H. F. Schaefer, "Orbital-Optimized Density Cumulant Functional Theory", J. Chem. Phys. 139, 204110 (2013).
  • 1437. K. B. Moore, A. N. Migues, H. F. Schaefer, and R. A. Vergenz, "Streptococcal Hyaluronate Lyase Reveals to Presence of a Structurally Significant C–H⋅⋅⋅O Hydrogen Bond", Chemistry A European Journal 20, 990 (2014).
  • 1438. Y. Wang, Y. Xie, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Splitting Molecular Oxygen en Route to a Stable Molecule Containing Diphosphorus Tetroxide", J. Am. Chem. Soc. 135, 19139 (2013).
  • 1439. Y. Hao, J. Gu, Y. Guo, M. Zhang, Y. Xie, and H. F. Schaefer, "Spin–Orbit Corrected Potential Energy Surface Features for the I (2P3/2) + H2O → HI + OH Forward and Reverse Reactions", Phys. Chem. Chem. Phys. 16, 2641 (2014).
  • 1440. N. B. Jaufeerally, H. H. Abdallah, P. Ramasami, and H. F. Schaefer, "Novel Germanetellones: XYGe=Te (X, Y = H, F, Cl, Br, I, and CN) – Structures and Energetics. Comparison with the First Synthetic Successes", Dalton Transactions 43, 4151 (2014).
  • 1441. N. Li, R. B. King, and H. F. Schaefer, "Metal Triangles versus Metal Chains and Terminal versus Bridging Hydrogen Atoms in Trinuclear Osmium Carbonyl Hydride Chemistry", New J. Chem. 38, 1433 (2014).
  • 1442. Z. Sun, H. F. Schaefer, Y. Xie, Y. Liu, and R. Zhong, "The Reactions of Cr(CO)6, Fe(CO)5, and Ni(CO)4 with O2 Yield Viable Oxo-Metal Carbonyls", J. Comput. Chem. 35, 998 (2014).
  • 1443. J. Gu, Y. Xie, and H. F. Schaefer, "Benchmarking the Electron Affinity of Uracil", J. Chem. Theory Comput. 10, 609 (2014).
  • 1444. Y. Lin, H. Wang, Y. Wu, S. Gao, and H. F. Schaefer, "Proton-Transfer in Hydrogenated Guanine–Cytosine Trimer Neutral Species, Cations, and Anions Embedded in B-Form DNA", Phys. Chem. Chem. Phys. 16, 6717 (2014).
  • 1445. D. S. Hollman, H. F. Schaefer, and E. F. Valeev, "Semi-Exact Concentric Atomic Density Fitting: Reduced Cost and Increased Accuracy Compared to Standard Density Fittings", J. Chem. Phys. 140, 64109 (2014).
  • 1446. X. Gao, X. Zhang, Q.-S. Li, R. B. King, and H. F. Schaefer, "A Density Functional Theory Study of Paramagnetic Cyclopentadienylcobalt(III) Derivatives: Fluoride versus Cyanide", Timothy Clark Special Issue, J. Mol. Modeling 20, 2153 (2014).
  • 1447. C. Li, J. Agarwal, and H. F. Schaefer, "The Remarkable [ReH9]2– Dianion: Molecular Structure and Vibrational Frequencies", William C. Swope Special Issue, J. Phys. Chem. B 118, 6482 (2014).
  • 1448. X. Feng, J. Gu, Q. Chen, J.-H. Lii, N. L. Allinger, Y. Xie, and H. F. Schaefer, "How Small Can a Catenane Be?", J. Chem. Theory Comput. 10, 1511 (2014).
  • 1449. H. Wang, D. Die, Y. Xie, and R. B. KingH. F. Schaefer, , "Molecular Orbital Interpretation of the Metal–Metal Multiple Bonding in Coaxial Dibenzene Dimetal Compounds of Iron, Manganese, and Chromium", Thom H. Dunning Special Issue, Theor. Chem. Acc. 133, 1459 (2014).
  • 1450. J. Agarwal, T. W. Shaw, C. J. Stanton, G. F. Majetich, A. B. Bocarsly, and H. F. Schaefer, "NHC–Containing Manganese(I) Electrocatalysts for the Two-Electron Reduction of CO2", Angew. Chem. 126, 5252 (2014).
  • 1451. Y. Zeng, H. Feng, Y. Xie, and H. F. Schaefer, "Tuning Effects for Some Cyclic Aromatic Carbenes Bearing Remote Amino Groups", J. Org. Chem 79, 2926 (2014).
  • 1452. G. Li, H. Wang, Q.-S. Li, Y. Xie, and H. F. Schaefer, "The Exothermic HCl + OH·(H2O) Reaction: Removal of the HCl + OH Barrier by a Single Water Molecule", J. Chem. Phys. 140, 124316 (2014).
  • 1453. X. Wang, W. E. Turner, J. Agarwal, and H. F. Schaefer, "Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and 13C2H4", J. Phys. Chem 118, 7560 (2014).
  • 1454. M. Anand, R. B. Sunoj, and H. F. Schaefer, "Non-innocent Additives in a Palladium(II)-Catalyzed C–H Bond Activation Reaction: Insights into Multimetallic Active Catalysts", J. Am. Chem. Soc. 136, 5535 (2014).
  • 1455. J. D. Mosley, J. W. Young, J. Agarwal, H. F. Schaefer, P. R. Schleyer, and M. A. Duncan, "Structural Isomerization of the Gas-Phase 2-Norbornyl Cation Revealed with Infrared Spectroscopy and Computational Chemistry", Angew. Chem. Int. Ed. 53, 5888 (2014).
  • 1456. J. W. Mullinax, A. Y. Sokolov, and H. F. Schaefer, "Conical Intersections and Low-Lying Electronic States of Tetrafluoroethylene", ChemPhysChem 15, 2359 (2014).
  • 1457. P. Wu, Y. Zeng, Q. Fan, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Flyover Compounds and Bridging Bent Benzene Derivatives as Intermediates in the Cobalt Carbonyl Cyclotrimerization of Alkynes", Organometallics 33, 2352 (2014).
  • 1458. P. Hu, Q. Luo, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Construction of the Tetrahedral Trifluorophosphine Platinum Cluster Pt4(PF3)8 from Smaller Building Blocks", Inorg. Chem. 53, 5300 (2014).
  • 1459. A. C. Simmonett, F. C. Pickard, H. F. Schaefer, and B. R. Brooks, "An Efficient Algorithm for Multipole Energies and Derivatives Based on Spherical Harmonics and Extensions to Particle Mesh Ewald", J. Chem. Phys. 140, 184101 (2014).
  • 1460. A. V. Copan, A. Y. Sokolov, and H. F. Schaefer, "Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics", J. Chem. Theory Comput. 10, 2389 (2014).
  • 1461. M. Chen, Y. Wang, Y. Xie, P. Wei, R.J. Gilliard, N. A. Schwartz, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Dynamic Complexation of Copper(I) Chloride by Carbene-Stabilized Disilicon", Chem. Eur. J. 20, 9208 (2014).
  • 1462. R. Jia, C. Wang, L. Qiong, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Major Differences Between Mononuclear and Binuclear Manganese Carbonyl Cyanides and Isoelectronic Binary Chromium Carbonyls Arising from Basicity of the Cyanide Nitrogen Atom", Roger F. C. Brown Memorial Issue, Aust. J. Chem. 67, 1318 (2014).
  • 1463. Y. Lu, H. Wang, Y. Xie, H. Liu, and H. F. Schaefer, "The Cyanate and 2-Phosphaethynolate Anion Congeners ECO (E = N, P, As, Sb, Bi): Prelude to Experimental Characterization", Inorg. Chem. 53, 6252 (2014).
  • 1464. W. C. McKee, J. Agarwal, H. F. Schaefer, and P. R. Schleyer, "Covalent Hypercoordination: Can Carbon Bind Five Methyl Ligands?", Angew. Chem. Int. Ed. 53, 7875 (2014).
  • 1465. M. Zhang, Y. Guo, Y. Xie, and H. F. Schaefer, "Critical Points on the Potential Energy Surface for the Br + H2O → HBr + OH Reaction", 133, 1513 (2014).
  • 1466. X. Gong, L. Zhu, X. Gao, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "From Spiropentane to Butterfly and Tetrahedral Structures in Tetranuclear Iron Carbonyl Carbide Chemistry", New. J. Chem. 38, 3762 (2014).
  • 1467. B. Galabov, G. Koleva, S. Simova, B. Hadjieva, H. F. Schaefer, and P. R. Schleyer, "Arenium Ions are Not ‘Obligatory Intermediates’ in Electrophilic Aromatic Substitution. Theory and Experiment Reveal Alternative Reaction Routes", Proc. Natl. Acad. Sci. USA 111, 10067 (2014).
  • 1468. H. Li, H. Feng, W. Sun, Q. Fan, R. B. King, and H. F. Schaefer, "The First Row Transition Metals in Binuclear Cyclopentadienyl Derivatives of Tetramethyleneethane: Bis(trihapto) versus Bis(tetrahapto) Ligand-Metal Bonding Related to Spin State and Metal-Metal Bonds", Organometallics 33, 3489 (2014).
  • 1469. V. Nikolova, S. Ilieva, B. Galabov, and H. F. Schaefer, "Experimental Measurement and Theory of Substitutuent Effects in π-Hydrogen Bonding: Complexes of Substituted Phenols with Benzene", J. Organic Chem. 79, 6823 (2014).
  • 1470. C. Li, J. Agarwal, C.-H. Wu, W. D. Allen, and H. F. Schaefer, "The Intricate Internal Rotation Surface and Fundamental Infrared Transitions of the n-Propyl Radical", William L. Jorgensen Special Issue, J. Phys. Chem. B 0, 0 (2014).
  • 1471. Y. Guo, Y. Hao, H. Wang, Y. Xie, and H. F. Schaefer, "Protonated Digermane, Distannane, and Diplumbane", Eur. J. Inorg. Chem. 2014, 5015 (2014).
  • 1472. Y. Zeng, H. Feng, R. B. King, and H. F. Schaefer, "Dinickelametallocenes: Sandwich Compounds of the First Row Transition Metals (M=Fe, Co, Ni) with Two Pentahapto Planar Nickelacycle Ligands", Organometallics 33, 4410 (2014).
  • 1473. Y. Shao, Z Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kús, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio, H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E.G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhou, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Z. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-GordonJ.-D. Chai, , "Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package", Molecular Physics 113, 184 (2015).
  • 1474. G. Czako, A. G. Csaszar, and H. F. Schaefer, "Surprising Quenching of the Spin-Orbit Interaction Significantly Diminishes H2O … X (X = F, Cl, Br, I) Dissociation Energies", David R. Yarkony Special Issue, J. Phys. Chem. A 118, 11956 (2014).
  • 1475. A. Y. Sokolov, H. F. Schaefer, and W. Kutzelnigg, "Density Cumulant Functional Theory from a Unitary Transformation: N-Representability, Three-Particle Correlation Effects, and Application to O+4", J. Chem. Phys. 141, 74111 (2014).
  • 1476. B. Galabov, G. Koleva, J. Kong, H. F. Schaefer, and P. R. Schleyer, "Addition-Elimination vs. Direct Substitution Mechanism for Arene Chlorination", Eur. J. Org. Chem. 2014, 6918 (2014).
  • 1477. T. Zeng, H. Wang, Y. Lu, Y. Xie, H. Y. Wang, H. F. Schaefer, N. Ananth, and R. Hoffmann, "Tuning Spin-States of CR and SiR: A Long Jump with One Leg", J. Amer. Chem. Soc. 136, 13388 (2014).
  • 1478. Y. Hao, Y. Xie, and H. F. Schaefer, "Features of the Potential Energy Surface for the SiO + OH ⇒SiO2 + H Reaction: Relationship to Oxygen Isotopic Partitioning During Gas Phase SiO2 Formation", RSC Advances 4, 47163 (2014).
  • 1479. C. M. Leavitt, K. B. Moore, P. L. Raston, J. Agarwal, G. Moody, C. Shirley, H. F. Schaefer, and G. E. Douberly, "Liquid Hot NAGMA Cooled to 0.4 Kelvin: Benchmark Thermochemistry of a Gas-Phase Peptide", J. Phys. Chem. A 118, 9692 (2014).
  • 1480. H. Feng, K. R. Randall, and H. F. Schaefer, "The Reaction of Fluorine Atom with Methanol: Potential Energy Surface Considerations", J. Phys. Chem. A 2014, 0 (2014).
  • 1481. H. Li, H. Feng, W. Sun, Q. Fan, R. B. King, and H. F. Schaefer, "Modeling Intermediates in Carbon Monoxide Coupling Reactions Using Cyclooctatetraene Thorium Derivatives", New. J. Chem. 38, 6031 (2014).
  • 1482. H. Gong, Q. Luo, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Cyclization of Thiocarbonyl Groups in Binuclear Homoleptic Nickel Thiocarbonyls to Give Ligands Derived from Sulfur Analogs of Croconic and Rhodizonic Acids", Inorg. Chem. 2015, 132 (2015).
  • 1483. Y. Zeng, H. Feng, R. B. King, and H. F. Schaefer, "Metallocene Versus Metallabenzene Isomers of Nickel, Palladium, and Platinum", Organometallics 33, 7193 (2014).
  • 1484. X. Zeng, H. Li, H. Sun, H. Beckers, H. Willner, and H. F. Schaefer, "SN2P2: A Neutral Five-Membered Sulfur-Pnictogen (III) Ring", Angew. Chem. Int. Ed. 0, 0 (2014).
  • 1485. M. V. Vollmer, C. W. Machan, M. L. Clark, W. E. Antholine, J. Agarwal, H. F. Schaefer, C. P. Kubiak, and J. R. Walensky, "Synthesis, Spectroscopy, and Electrochemistry of (α – diimine) M(CO)3Br, M = Mn, Re Complexes: Ligands Isoelectronic to Bipyridyl Show Differences in CO2 Reduction", Organometallics 0, 0 (2014).
  • 1486. W. Lu, C. Wang, Q. Luo, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Carbonyl Migration from Phosphorus to the Metal in Binuclear Phosphaketenyl Metal Carbonyl Complexes to Give Bridging Diphosphido Complexes", New. J. Chem. 0, 0 (2015).
  • 1487. J. Agarwal, C. J. Stanton, T. W. Shaw, J. E. Vandezande, G. F. Majetich, A. B. Bocarsly, and H. F. Schaefer, "Exploring the Effect of Axial Ligand Substitution (X = Br, NCS, CN) on the Photodecomposition and Electrochemical Activity of MnX(N-C)(CO)3 Complexes", Dalton Trans. 0, 0 (2015).
  • 1488. S. Matsika, M. S. Schuurman, and H. F. Schaefer, "Tribute to David R. Yarkony", J. Phys. Chem. A 118, 11837 (2014).
  • 1489. H. F. Schaefer, "Paul von Ragué Schleyer (1930 – 2014)", Nature 517, 22 (2015).
  • 1490. A. V. Copan, A. E. Wiens, E. M. Nowara, H. F. Schaefer, and J. Agarwal, "Peroxyacetyl Radical: Electronic Excitation Energies, Fundamental Vibrational Frequencies, and Symmetry Breaking in the First Excited State", J. Chem. Phys. 142, 54301 (2015).
  • 1491. S. Gong, N. Dou, B. Peng, Q. Luo, Y. Xie, R. B. King, and H. F. Schaefer, "Homoleptic Tetranuclear Rhodium Carbonyls: Comparison with Their Iridium Analogues", J. Chem. Phys. A 119, 1177 (2015).
  • 1492. , "Binuclear Homoleptic Titanium Carbonyls: Structures, Energetics, and Vibrational Spectra", J. Chem. Phys. A 119, 1177 (2015).
  • 1493. F Wang, L. Zhu, X. Bao, and H. F. Schaefer, "Is the Pd (II)-Promoted σ-Bond Metathesis Mechanism Operative for the Pd-PEPPSI Complex Catalyzed Amination of Chlorobenzene with Aniline? Experiment and Theory", Chem. Eur. J. 21, 4153 (2015).
  • 1494. Y. Wang, M. Chen, Y. Xie, P. Wei, H. F. Schaefer, P. R. Schleyer, and G. H. Robinson, "Stabilization of Elusive Silicon Oxides: A Molecular Approach", Nature Chemistry 7, 509 (2015).
  • 1495. S. Gong, Q. Luo, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Major Differences Between Trifluorophosphine and Carbonyl Ligands in Binuclear Cyclopentadienyliron Complexes", New J. Chem. 0, 0 (2015).
  • 1496. X. Gao, N. Li, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienylrhenium Hydride Chemistry: Terminal versus Bridging Hydride and Cyclopentadienyl Ligands", J. Molecular Modeling 21, 7 (2015).
  • 1497. H Ding, Y. Lu, Y. Xie, H. Liu, and H. F. Schaefer, "The Energy Difference between the Triply-Bridged and All-Terminal Structures of CO4(CO)12, RH4(CO)12, and Ir4(CO)12 : A Difficult Test for Conventional Density Functional Methods", J. Chem. Theory Comput. 11, 940 (2015).
  • 1498. Z. Sun, H. F. Schaefer, Y. Xie, Y. Liu, and R. Zhong, "Prototypical Metal-Oxo Bonds: The Reactions of Cr(PF3)6, Fe(PF3)5, and Ni(PF3)4 with Oxygen", Theor. Chem. Accounts 134, 43 (2015).
  • 1499. D. S. Hollman, H. F. Schaefer, and E. F. Valeev, "A Tight Distance-Dependent Estimator for Screening Three-Center Coulomb Integrals Over Gaussian Basis Functions", J. Chem. Phys. 142, 154106 (2015).
  • 1500. J. Agarwal, T. W. Shaw, H. F. Schaefer, and A. B. Bocarsly, "Design of a Catalytic Active Site for Electrochemical CO2 Reduction with Mn(I) – Tricarbonyl Species", Inorg. Chem. 54, 5285 (2015).
  • 1501. G. Li, H. Wang, Q.-S. Li, Y. Xie, and H. F. Schaefer, "The Reaction between the Bromine Atom and the Water Dimer and the Highly Exothermic Reverse Reaction", Paul von Ragué Schleyer Special Issue, J. Comput. Chem. 37, 177 (2015).
  • 1502. Y. Zeng, Y Yu, H. Feng, R. B. King, and H. F. Schaefer, "The Nickelacyclopentadienyl Chromium Tricarbonyl Unit as a Bulky Pseudohalogen in Cyclopentadienyl Chromium Complexes Leading to Low-Energy High-Spin Structures", Inorg. Chem. 54, 5309 (2015).
  • 1503. K. Hou, M. Qi, X. Bao, and H. F. Schaefer, "Mechanistic Investigations of the AuCl3-Catalyzed Insersion into an Aromatic C—H Bond of Mesitylene", J. Org. Chem. 80, 5795 (2015).
  • 1504. H. Wang, Y. Qiu, G. Czako, and H. F. Schaefer, "Pathways for OH + Cl2 → HOCl + Cl → HCl + ClO Reactions", Special Issue in Honor of Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner, J. Phys. Chem. A 119, 7802 (2015).
  • 1505. J. W. Mullinax, A. Y. Sokolov, and H. F. Schaefer, "Can Density Cumulant Functional Theory Describe Static Correlation Effects", J. Chem. Theory Comput. 11, 2487 (2015).
  • 1506. H. P. Hickox, Y. Wang, Y. Xie, M. Chen, P. Wei, H. F. Schaefer, and G. H. Robinson, "Transition Metal-Meditated Cleavage of a Si=Si Double Bond", Angew. Chem. Int. Ed. 54, 10267 (2015).
  • 1507. S. Gong, Q. Luo, X. Feng, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Triple Decker Sandwiches and Related Compounds of the First Row Transition Metals with Cyclopentadienyl and Hexafluorobenzene Rings: Remarkable Effects of Fluorine Substitution", Phys. Chem. Chem. Phys. 17, 20100 (2015).
  • 1508. M. Anand, I. Fernandez, H. F. Schaefer, and J. I. Wu, "Hydrogen Bond-Aromaticity Cooperativity in Self-Assembling 4-Pyridone Chains", Paul von Ragué Schleyer Special Issue, J. Comput. Chem. 37, 59 (2015).
  • 1509. S. Vogt-Geisse, J. I. Wu, P. R. Schleyer, and H. F. Schaefer, "Bonding, Aromaticity, and Planar Tetracoordinated Carbon in Si2CH2 and Ge2CH2", J. Mol. Modeling 21, 217 (2015).
  • 1510. A. V. Copan, H. F. Schaefer, and J. Agarwal, "Examining the Ground and First Excited State of Methyl Peroxy Radical with High-Level Coupled-Cluster Theory", Sourav Pal Special Issue, Molecular Mechanics 113, 2992 (2015).
  • 1511. Y. Wang, M. Chen, Y. Xie, P. Wei, H. F. Schaefer, and G. H. Robinson, "Stabilization of Silicon-Carbon Mixed Oxides", J. Amer. Chem. Soc. 137, 8396 (2015).
  • 1512. H. Wang, H. Y. Wang, R. B. King, and H. F. Schaefer, "Bis(azulene) “Submarine” Metal Dimer Sandwich Compounds C10H10M2 (M=Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and Opposed Orientations", Paul von Ragué Schleyer Special Issue, J. Comput. Chem. 0, 0 (2015).
  • 1513. R. Jin, X. Chen, Q. Du, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Desulfurization of Benzothiophene (Thianaphthene) and Thienothiophene (Thiophthene) by Carbon-Sulfur Bond Cleavage: Binuclear Iron Carbonyl Intermediates", New J. Chem. 39, 7040 (2015).
  • 1514. G. Li, Q.-S. Li, Y. Xie, and H. F. Schaefer, "From Gas Phase to Liquid Water Chemical Reactions: The F + (H2O)3 System", Angew. Chem. Int. Ed. 54, 11223 (2015).
  • 1515. J.-H. Lii, N. L. Allinger, C.-H. Hu, and H. F. Schaefer, "Catenanes. A Molecular Mechanics Analysis of the (C13H26)2 Structure 13-13 D2", Paul von Ragué Schleyer Special Issue, J. Comput. Chem. 0, 0 (2015).
  • 1516. C. W. Machan, C. J. Stanton, J. E. Vandezande, G. F. Majetich, H. F. Schaefer, C. P. Kubiak, and J. Agarwal, "Electrocatalytic Reduction of Carbon Dioxide by Mn(CN)(2,2′ Bipyridine)(CO)3: CN Coordination Alters Mechanism", Inorg. Chem. 54, 8849 (2015).
  • 1517. G. Koleva, B. Galabov, B. Hadjieva, H. F. Schaefer, and P. R. Schleyer, "Experimentally Established Key Intermediate in Benzene Nitration with Mixed Acid", Angew. Chem. Int. Ed. 0, 0 (2015).
  • 1518. H. M. Li, D. Q. Li, X. Q. Zeng, K. Liu, H. Beckers, H. F. Schaefer, B. J. Esselman, and R. J. McMahon, "Toward Understanding the Decomposition of Carbonyl Diazide (N3)2C=O and Formation of Diazirinone cycl-N2CO: Experiment and Computations", J. Phys. Chem. A 119, 8903 (2015).
  • 1519. W. E. Turner, J. Agarwal, and H. F. Schaefer, "Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements", J. Phys. Chem. A 119, 11693 (2015).
  • 1520. H. Wang, G. Li, Q.-S. Li, Y. Xie, and H. F. Schaefer, "The I + (H2O)2 ⇒ HI + (H2O)OH Forward and Reverse Reactions. CCSD(T) Studies Including Spin-Orbit Coupling", Bruce Garrett Special Issue, J. Phys. Chem. 0, 0 (2015).
  • 1521. Y. Wang, Y. Xie, P. Wei, H. F. Schaefer, and G. H. Robinson, "Abnormal Carbene-Silicon Halide Complexes", Dalton Transactions 0, 0 (2015).
  • 1522. A. M. Launder, J. Agarwal, and H. F. Schaefer, "Exploring Mechanisms of a Tropospheric Archetype: CH3O2 + NO", J. Chem. Phys. 143, 234302 (2015).
  • 1523. S. N. Elliott, J. M. Turney, and H. F. Schaefer, "The cis- and ¬trans- Formylperoxy Radicals: Fundamental Vibrational Frequencies and Relative Energies of the X ̃ 2A^'' and A ̃ 2A^' states", RSC Advances 5, 107254 (2015).
  • 1524. H. Li, H. Feng, W. Sun, Q. Fan, R. B. King, and H. F. Schaefer, "Reductive Coupling of Carbon Monoxide to Glycoaldehyde and Hydroxypyruvaldehyde Polyanions in Binuclear Cyclopentadienyl Lanthanum and Lutetium Derivatives: Analogies to Cyclooctatetraene Thorium Chemistry", Theor. Chem. Acc. 135, 22 (2015).
  • 1525. M. Anand, R. B. Sunoj, and H. F. Schaefer, "Palladium-Silver Cooperativity in an Aryl Amination Reaction through C-H Functionalization", ACS Catalysis 6, 696 (2015).
  • 1526. Y. Qiu, C.-H. Wu, H. F. Schaefer, W. D. Allen, and J. Agarwal, "σ Bond Activation Through Tunneling: Formation of the Boron Hydride Cations BH_n^+ (n = 2, 4, 6)", Phys. Chem. Chem. Phys. 18, 4063 (2015).
  • 1527. H. Wang, Y. Qiu, and H. F. Schaefer, "Pathways for the OH + Br2 --> HOBr + Br and HOBr + Br --> HBr + BrO Reactions", J. Phys. Chem. A 120, 805 (2016).
  • 1528. L. Horny, M. Quack, H. F. Schaefer, and M. Willeke, "Chlorine Peroxide (Cl2O2) and its Isomers: Structures, Spectroscopy, Formation and Thermochemistry", Andreas Savin Special Issue, Molecular Physics 114, 1135 (2016).
  • 1529. G. Li, Y. Xie, and H. F. Schaefer, "From Gas-Phase to Liquid Water Chemical Reactions: the F + (H2O)n n = 1-4 Systems", Invited Frontiers Article, Chem. Phys. Lett. 648, 1 (2016).
  • 1530. S. J. R. Lee, J. W. Mullinax, and H. F. Schaefer, "Intermolecular Interactions and Proton Transfer in the Hydrogen Halide – Superoxide Anion Complexes", Phys. Chem. Chem. Phys. 18, 6201 (2016).
  • 1531. C. S. Wannere, P. R. Schleyer, and H. F. Schaefer, "The Design of Neutral Carbanions with Intramolecular Charge Compensation", J. Org. Chem. 81, 1885 (2016).
  • 1532. C. J. Stanton, C. W. Machan, J. E. Vandezande, T. Jin, G. F. Majetich, H. F. Schaefer, C. P. Kubiak, G. Li, and J. Agarwal, "Re(I) NHC Complexes for the Electrocatalytic Conversion of CO2", Inorg. Chem. 55, 3136 (2016).
  • 1533. T.-Y. Sun, X. Wang, H. Geng, Y. Xie, Y.-D. Wu, and H. F. Schaefer, "Why Does Togni’s Reagent I Exist in the Hight Energy Hypervalent Iodine Form? Re-evaluation of Benziodoxole Based Hypervalent Iodine Reagents", Chem. Comm. 52, 5371 (2016).
  • 1534. Y. Liu, X. Wang, Y. Liu, R. Zhong, Y. Xie, and H. F. Schaefer, "1,1 Dilithioethylene: A Definitive Singlet Ground Electronic State of Peculiar Structure. Toward Spectroscopic Identification", Chem. Phys. Chem. 17, 1623 (2016).
  • 1535. N. L. Allinger, J.-H. Lii, and H. F. Schaefer, "Molecular Mechanics (MM4) Studies on Unusually Long Carbon-Carbon Bond Lengths in Hydrocarbons", J. Chem. Theory Comput. 12, 2774 (2016).
  • 1536. Y. Wang, H. P. Hickox, Y. Xie, P. Wei, D. Cui, H. F. Schaefer, and G. H. Robinson, "Protonation of Carbene-Stabilized Diphosphorus: Complexation of ", Chem. Comm. 52, 5746 (2016).
  • 1537. S. T. Akin, S. G. Ard, B. E. Dye, H. F. Schaefer, and M. A. Duncan, "Photodissociation of Cerium Oxide Nanocluster Cations", J. Phys. Chem. A 120, 2313 (2016).
  • 1538. S. K. Pandey, D. Manogaran, S. Manogaran, and H. F. Schaefer, "Quantification of Aromaticity Based on Interaction Coordinates: A New Proposal", J. Phys.Chem. A 120, 2894 (2016).
  • 1539. A. Bundhun, P. Ramasami, P. P. Gaspar, and H. F. Schaefer, "Toward Unsaturated Stannylenes Y2Z=Sn: with Triplet Electronic Ground States", RCS Advances 6, 53749 (2016).
  • 1540. B. Galabov, D. Nalbantova, P. R. Schleyer, and H. F. Schaefer, "Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions", Accounts Chem. Research 49, 1191 (2016).
  • 1541. X. Chen, L. Yuan, X. Leng, R. Jin, Q. Du, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Effect of Metal Complexation on the Equilibrium Between Methylphosphepine and Methylphosphanorcaradiene and Their Benzo Analogues", New J. Chem. 40, 7804 (2016).
  • 1542. M. L. Estep, J. Agarwal, and H. F. Schaefer, "The Methylsulfinyl Radical CH3SO Characterized", Phys. Chem. Chem. Phys. 18, 22293 (2016).
  • 1543. Y. Liu, Y. Liu, R. Zhong, and H. F. Schaefer, "Effects of Heavy Metal Ions on N-Nitrosodimethylamine (NDMA) Formation", RSC Advances 6, 70474 (2016).
  • 1544. H. P. Hickox, Y. Wang, Y. Xie, P. Wei, H. F. Schaefer, and G. H. Robinson, "Push-Pull Stabilization of Parent Monochlorosilylenes (HSiCl)", J. Amer. Chem. Soc. 138, 9799 (2016).
  • 1545. H. Li, H. Feng, Y. Xie, and H. F. Schaefer, "The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Calcium, -Strontium, and Barium Compounds", Chem. Eur. J. 22, 15019 (2016).
  • 1546. R. Jin, X. Chen, Q. Du, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Iron Carbonyl Complexes of Thialene", RCS Advances 6, 82661 (2016).
  • 1547. Q. Fan, H. Feng, W. Sun, H. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Ligand Conformations and Spin States in Open Metallocenes of the First-Row Transition Metals Having U-Shaped 2,4-Dimethylpentadienyl Ligands", New J. Chem 40, 8511 (2016).
  • 1548. X. Wang, J. Agarwal, and H. F. Schaefer, "Characterizing a Nonclassical Carbene with Coupled Cluster Methods: Cyclobutylidene", Phys. Chem. Chem. Phys. 18, 24560 (2016).
  • 1549. X. Wang, A. Y. Sokolov, J. M. Turney, and H. F. Schaefer, "Spin Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds", J. Chem. Theory Comput. 12, 4833 (2016).
  • 1550. C. J. Stanton, J. E. Vandezande, G. F. Majetich, H. F. Schaefer, and J. Agarwal, "Mn(I) – NHC Electrocatalysts: Increasing -Acidity Lowers Reduction Potential and Increases Turnover Frequency for CO2 Reduction", Inorg. Chem. 0, 0 (2016).
  • 1551. P. R. Hoobler, J. M. Turney, and H. F. Schaefer, "Investigating the Ground-State Rotamers of the n-Propylperoxy Radical", J. Chem. Phys. 0, 0 (2016).
  • 1552. A. W. Ray, J. Agarwal, B. B. Shen, H. F. Schaefer, and R. E. Continetti, "Energetics and Transition State Dynamics of the F + HOCH3 --> HF + OCH3 Reaction", Phys. Chem. Chem. Phys. 0, 0 (2016).
  • 1553. T. Jin, D. He, W. Li, C. J. Stanton, G. F. Majetich, H. F. Schaefer, J. Agarwal, D. Wang, and G. Li, "CO2 Reduction with Re(I)-NHC Compounds: Driving Catalysis with a Silicon Nanowire Photoelectrode", Chem. Comm. 52, 14258 (2016).
  • 1554. A. Gao, G. Li, B. Peng, Y. Xie, and H. F. Schaefer, "The Symmetric Exchange Reaction OH + H2O H2O + OH: Convergent Quantum Mechanical Predictions", Mark Gordon Special Issue, J. Phys. Chem. A 120, 10223 (2016).
  • 1555. E. Castro, G. Avila, S. Manzhos, J. Agarwal, H. F. Schaefer, and T. Carrington, "Applying a Smolyak Collocation Method to Cl2CO", Andre Banrauk Special Issue, Mol. Phys. 0, 0 (2016).
  • 1556. P. R. Franke, D. P. Tabor, C. P. Moradi, G. E. Douberly, J. Agarwal, and H. F. Schaefer, "Infrared Laser Spectroscopy of the n-Propyl and i-Propyl Radicals: Stretch-Bend Fermi Coupling in the Alkyl CH Stretch Region", J. Chem. Phys. 145, 224304 (2016).
  • 1557. K. V. Murphy, W. J. Morgan, Z. Sun, H. F. Schaefer, and J. Agarwal, "Thioformaldehyde S-Sulfide. Sulfur Analog of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis", J. Phys. Chem. 121, 998 (2017).
  • 1558. Z. Sun, A. M. Launder, and H. F. Schaefer, "Prediction and Characterization of Alkaline-Earth (M = Be, Mg, Ca, Sr, Ba) Metallocyclopentadienes and Relevant Derivatives", Chem. Select 2, 1442 (2017).
  • 1559. H. I. Rivera-Arrieta, J. M. Turney, and H. F. Schaefer, "Structural Distortions Accompanying Non-Covalent Interactions: Methane—Water, the Simplest C—H Hydrogen Bond", J. Chem. Theory Comput. 13, 1478 (2017).
  • 1560. Z. Zhang, X. Feng, Q. Chen, M. He, Y. Xie, R. B. King, and H. F. Schaefer, "Metal-Metal Bonding in Biscycloheptatrienyl Dimetal Compounds of the Second Row Transition Metals", Int. J. Quant. Chem. 117, 25374 (2017).
  • 1561. K. V. Murphy, H. F. Schaefer, and J. Agarwal, "Phosgene at the Complete Basis Set Limit of CCSDT(Q): Molecular Structure and Rovibrational Analysis", Ahmed Zewail Memorial Issue, Chem. Phys. Lett. 0, 0 (2017).
  • 1562. B. Galabov, G. Koleva, and H. F. Schaefer, "Positional Selectivity in the Interaction of Toluene with Nitronium Ion", Dabashis Mukherjee Special Issue, Mol. Phys. 0, 0 (2017).
  • 1563. K. B. Moore, J. M. Turney, and H. F. Schaefer, "The Fate of the Tert-Butyl Radical in Low-Temperature Autoignition Reactions", J. Chem. Phys. 146, 194304 (2017).
  • 1564. Y. Wang, H. P. Hickox, Y. Xie, P. Wei, S. A. Blair, M. K. Johnson, H. F. Schaefer, and G. H. Robinson, "A Stable Anionic Dithiolene Radical", J. Amer. Chem. Soc. 139, 6859 (2017).
  • 1565. , "PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability", J. Chem. Theory Comput. 0, 0 (2017).
  • 1566. A. M. Launder, J. M. Turney, J. Agarwal, and H. F. Schaefer, "Ethylperoxy Radical: Approaching Spectroscopic Accuracy via Coupled-Cluster Theory", Phys. Chem. Chem. Phys. 19, 15715 (2017).
  • 1567. J. Li, G. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Structures of Dimetallocenes M2(C5H5)2 (M= Zn, Cu, Ni, Co, Fe) and their Perfluorinated Derivatives", New J. Chem. 41, 5924 (2017).
  • 1568. D. S. Hollman, H. F. Schaefer, and E. F. Valeev, "Fast Construction of the Exchange Operator in an Atom-Centered Basis with Concentric Atomic Density Fitting", Molecular Quantum Mechanics Special Issue, Mol. Phys. 115, 2065 (2017).
  • 1569. A. Gao, G. Li, B. Peng, Y. Xie, and H. F. Schaefer, "The Water Dimer Reaction OH + (H2O)2  (H2O) – OH + H2O", Phys. Chem. Chem. Phys. 19, 18279 (2017).
  • 1570. S. K. Pandey, D. Manogaran, S. Manogaran, and H. F. Schaefer, "Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach", J. Phys. Chem. 121, 6090 (2017).
  • 1571. E. Maradzike, G. Gidofalvi, J. M. Turney, H. F. Schaefer, and A. E. DePrince, "Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory", J. Chem. Theory Comput. 13, 4113 (2017).
  • 1572. L. Li, M. Lei, Y. Xie, H. F. Schaefer, B. Chen, and R. Hoffmann, "Stabilizing a Different Cyclooctatetraene Stereoisomer", Prof. Nat. Acad. Sci. USA 114, 9803 (2017).
  • 1573. J. Li, G. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Enhanced Relative Stability of Metallabenzenes Versus Metallocenes Upon Ring Perfluorination: Nickel, Palladium, and Platinum Systems", Eur. J. Inorg. Chem. 40, 4714 (2017).
  • 1574. M. L. Estep, W. J. Morgan, A. T. Winkles, A. S. Abbott, N. A. Villegas-Escobar, J. W. Mullinax, W. E. Turner, X. Wang, J. M. Turney, and H. F. Schaefer, "Radicals Derived from Acetaldehyde and Vinyl Alcohol", Phys. Chem. Chem. Phys. 19, 27275 (2017).
  • 1575. B. Galabov, V. Nikolova, D. Cheshmedzhieva, B. Hadjieva, and H. F. Schaefer, "Hyperconjugative Effects in -Hydrogen Bonding: Theory and Experiment", J. Comput. Chem. 39, 527 (2017).
  • 1576. K. B. Moore, K. Sadeghian, C. D. Sherrill, C. Ochsenfeld, and H. F. Schaefer, "C—H ⋯ O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment", J. Chem. Theory Comput. 13, 5379 (2017).
  • 1577. Y. Wang, H. P. Hickox, Y. Xie, P. Wei, H. F. Schaefer, and G. H. Robinson, "Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C-N and C-H Bond Cleavage", J. Amer. Chem. Soc. 139, 16109 (2017).
  • 1578. Z. Sun, K. B. Moore, and H. F. Schaefer, "The Al + CO2  AIO + CO Reaction: Experiment vs. Theory", J. Chem. Phys. 147, 171101 (2017).
  • 1579. L. Xu, Q.-S. Li, R. B. King, and H. F. Schaefer, "Unsaturation in Cyclopentadienyl Iron Carbonyl Fluoroborylene Derivatives: Formation of Difluorodiborene Complexes", Leland C. Allen Memorial Issue, Int. J. Chem. Modeling 8, 61 (2017).
  • 1580. D. Rong, S. Gong, C. Wang, Q. Luo, Q.-S. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex", Inorg. Chem. 56, 14486 (2017).
  • 1581. M. Tang, X. Chen, Z. Sun, Y. Xie, and H. F. Schaefer, "The Hydrogen Abstraction Reaction H2S + OH  H2O + SH: Convergent Quantum Mechanical Predictions", J. Phys. Chem. 121, 9136 (2017).
  • 1582. T.-Y. Sun, H. Jiang, X. Wang, Y. Xie, X. Zhang, Y.-D. Wu, and H. F. Schaefer, "A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment", Organic Letters 19, 6502 (2017).
  • 1583. H. P. Hickox, Y. Wang, K. Luedecke, Y. Xie, P. Wei, D. Carrillo, N. L. Dominique, D. Cui, H. F. Schaefer, and G. H. Robinson, "1, 3, 2 – Diazaborole-Derived Carbene Complex of Boron", Philip P. Power Special Issue, Dalton Transactions 47, 41 (2018).
  • 1584. A. E. Wiens, A. V. Copan, E. C. Rossome, G. J. R. Aroeira, O. M. Bernstein, J. Agarwal, and H. F. Schaefer, "Reinterpreting the Infrared Spectrum of H + HCN: Methylene Amidogen Radica and Its Coproducts", J. Chem. Phys. 148, 14305 (2018).
  • 1585. Z. Sun, K. B. Moore, J. G. Hill, K. A. Peterson, H. F. Schaefer, and R. Hoffmann, "Alkali Metal Trihalides: M+ X3- Ion Pair or MX—X2 Complex", J. Phys. Chem. B 122, 3339 (2017).
  • 1586. C. Sun, L. Zhu, C. Zhang, C. Song, C. Wang, M. Zhang, Y. Xie, and H. F. Schaefer, "Conformers, Properties, and Docking Mechanisms of the Anti-Cancer Drug Docetaxel: DFT and Molecular Dynamics Studies", J. Comput. Chem. 39, 889 (2017).
  • 1587. Q. Fan, J. Fu, H. Li, H. Feng, W. Sun, Y. Xie, R. B. King, and H. F. Schaefer, "Butadiene as a Ligand in Open Sandwich Compounds", Phys. Chem. Chem. Phys. 20, 5683 (2018).
  • 1588. W. J. Morgan, D. A. Matthews, M. Ringholm, J. Agarwal, J. Z. Gong, K. Ruud, W. D. Allen, J. F. Stanton, and H. F. Schaefer, "Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde", J. Chem. Theory Comput. 14, 1333 (2018).
  • 1589. M. A. Bartlett, T. Liang, L. Pu, H. F. Schaefer, and W. D. Allen, "The Multichannel n-Propyl + O2 Reaction Surface: Definitive Theory on a Model Hydrocarbon Oxidation Mechanism", J. Chem. Phys. 148, 94303 (2018).
  • 1590. B. Zhang, J. E. Vandezande, R. D. Reynolds, and H. F. Schaefer, "Spin-Orbit Coupling via Four-Component Methods: Benchmarking and Recommendations", J. Chem. Theory Comput. 14, 1235 (2018).
  • 1591. J. P. Misiewicz, S. N. Elliott, K. B. Moore, and H. F. Schaefer, "Re-Examining Ammonia Addition to the Criegee Intermediate: Converging to Chemical Accuracy", Phys. Chem. Chem. Phys. 20, 7479 (2018).
  • 1592. A. S. Abbott and H. F. Schaefer, "The Structure and Cl-O Dissociation Energy of the ClOO Radical: Finally, the Right Answer for the Right Reason", J. Phys. Chem. A 122, 2604 (2018).
  • 1593. J. E. Vandezande and H. F. Schaefer, "CO2 Reduction Pathways on MnBr(N-C)(CO)3 Catalysts", Organometallics 37, 337 (2018).
  • 1594. J. Hu, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Carbon-Hydrogen Activation in Zero-Valent Bis (1,5-Cyclooctadiene) Complexes of the First Row Transition Metals: Dehydrogenation of 1,5-Cyclooctadiene to 1,3,5-Cyclooctatriene", J. Phys. Chem. A 122, 3280 (2018).
  • 1595. J. D. Weidman, R. T. Allen, K. B. Moore, and H. F. Schaefer, "High-Level Theoretical Characterization of the Vinoxy Radical (˙CH2CHO) + O2 Reaction", J. Chem. Phys. 148, 184308 (2018).
  • 1596. Y. Wang, Y. Xie, P. Wei, S. A. Blair, D. Cui, M. K. Johnson, H. F. Schaefer, and G. H. Robinson, "Stable Boron Dithiolene Radicals: Thiourea-Mediated Boron-Carbon Bond Activation", Angew. Chem. Int. Ed. Engl. 57, 7865 (2018).
  • 1597. J. M. Bowman, B. Zhang, W. J. Morgan, and H. F. Schaefer, "A Remarkable Case of Basis Set Dependence: The False Convergence Patterns of the Methyl Anion", Dieter Cremer Memorial Issue, Molecular Physics
  • 1598. D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. Berquist, M. H. Lechner, L. dos Anjos Cunha, A. Heide, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince, T. D. Crawford, C. D. Sherrill, , "Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development", J. Chem. Theory Comput. 14, 3504 (2018).
  • 1599. B. Galabov, G. Koleva, H. F. Schaefer, and W. D. Allen, "Nucleophilic Influences and Origin of the SN2 Allylic Effect", Chem. Eur. J. 24, 11637 (2018).
  • 1600. L. Li, M. Lei, Y. Xie, F. A. Weinhold, and H. F. Schaefer, "Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and TI Congeners", Inorg. Chem. 57, 7851 (2018).
  • 1601. L. Li, M. Lei, L. Liu, Y. Xie, and H. F. Schaefer, "Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst", Inorg. Chem. 57, 8778 (2018).
  • 1602. Z. Sun and H. F. Schaefer, "Vibrational Frequencies, Structures, and Energetics of the Highly Challenging Alkali Metal Trifluorides MF3 (M=Li, Ns, K, Rb, and Cs)", Phys. Chem. Chem. Phys. 20, 18986 (2018).
  • 1603. K. V. Murphy, J. M. Turney, and H. F. Schaefer, "A Student-Friendly Guide to Molecular Integrals", J. Chem. Ed. 95, 1572 (2018).
  • 1604. J. D. Weidman, M. L. Estep, and H. F. Schaefer, "The Prototypical Transition Metal Carbenes, (CO)5Cr=CH2, (CO)4Fe=CH2, (CO)3Ni=CH2, (CO)5Mo=CH2, (CO)4Ru=CH2, (CO)3Pd=CH2, (CO)5W=CH2, (CO)4Os=CH2, and (CO)3Pt=CH2: Challenge to Experiment", Special Issue in Honor of Professor William M. Jackson, J. Phys. Chem. 122, 6570 (2018).
  • 1605. S. Dey, D. Manogaran, S. Manogaran, and H. F. Schaefer, "Quantification of Aromaticity of Heterocyclic Systems using Interaction Coordinates", J. Phys. Chem. A 122, 6953 (2018).
  • 1606. W. J. Morgan, X. Huang, H. F. Schaefer, and T. J. Lee, "Astrophysical Sulfur in Diffuse and Dark Clouds: The Fundamental Vibrational Frequencies and Spectroscopic Constants of the Hydrogen Sulfide Cation (H2S+)", Monthly Notices of the Royal Astronomical Society 480, 3483 (2018).
  • 1607. M. E. Lahm, P. R. Hoobler, J. M. Turney, and H. F. Schaefer, "The Bismuth Tetramer Bi4: The ν3 Key to Experimental Observation", Phys. Chem. Chem. Phys. 20, 21881 (2018).
  • 1608. P. S. Thomas, T. Carrington, J. Agarwal, and H. F. Schaefer, "Using an Iterative Eigensolver and Intertwined Rank Reduction to Compute Vibrational Spectra of Molecules with More than a Dozen Atoms: Uracil and Naphthalene", J. Chem. Phys. 149, 64108 (2018).
  • 1609. A. S. Abbott, Z. L. Glick, and H. F. Schaefer, "Reinterpretation of the Electronic Absorption Spectrum of the Methylene Amidogen Radical H2CN", J. Chem. Phys. 149, 9432 (2018).
  • 1610. D. Zhou, G. Li, Y. Xie, K. A. Peterson, and H. F. Schaefer, "Noncovalent Interactions Between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M=Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis", J. Chem. Theory Comput.
  • 1611. L. Zhang, X. Zhang, Y.-D. Wu, Y. Xie, J. M. Fukuto, and H. F. Schaefer, "The Reaction of Alkyl Hydropersulfides (RSSH, R=CH3 and tBu) with H2S in the Gas Phase and in Aqueous Solution", Phys. Chem. Chem. Phys. 21, 537 (2019).
  • 1612. P. R. Hoobler, J. M. Turney, and H. F. Schaefer, "Fundamental Vibrational Analysis of the HCN Monomer, Dimer, and Associated Isotopologues", Chem. Phys. Chem. 19, 3257 (2018).
  • 1613. J. P. Misiewicz, J. A. Noonan, J. M. Turney, and H. F. Schaefer, "The Non-Covalently Bound SO ××× H2O System, Including an Interpretation of the Differences Between SO ××× H2O and O2 ××× H2O", Phys. Chem. Chem. Phys. 20, 28840 (2018).
  • 1614. Y. Zhang, Y. Xie, H. F. Schaefer, and J. I.-C. Wu, "Stabilizing Divalent Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects", Inorg. Chem. 58, 243 (2019).
  • 1615. R. H. Duncan Lyngdoh, H. F. Schaefer, and R. B. King, "Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc", Chemical Reviews 118, 11626 (2018).
  • 1616. M. C. Bowman, A. D. Burke, J. M. Turney, and H. F. Schaefer, "Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen", J. Phys. Chem. A 122, 9498 (2018).
  • 1617. B. Galabov, G. Koleva, B. Hadjieva, and H. F. Schaefer, "p - Hydrogen Bonding Probes the Reactivity of Aromatic Compounds: Nitration of Alkylbenzenes and Halobenzenes", J. Phys. Chem. A. 123, 1069 (2019).
  • 1618. M. Tang, X. Chen, Y. Xie, and H. F. Schaefer, "The Hydrogen Abstraction Reaction H2Se + OH à H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions", Inorganic Chemistry 58, 2069 (2019).
  • 1619. N. A. Villegas-Escobar, A. Poater, M. Sola, H. F. Schaefer, and A. Toro-Labbe, "Decomposition of the Electronic Activity in Competing [5,6] and [6,6] Cycloaddition Reactions Between C60 and Cyclopentadiene", Phys. Chem. Chem. Phys. 21, 5039 (2019).
  • 1620. Y. Wang, Y. Xie, P. Wei, and H. F. Schaefer, "Redox Chemistry of an Anionic Dithiolene Radical", Dalton Transactions 48, 3543 (2019).
  • 1621. M. E. Wolf, B. Zhang, J. M. Turney, and H. F. Schaefer, "A Comparison Between Hydrogen and Halogen Bonding; The Hypohalous Acid-Water Dimers HOX…H2O (X = F, Cl, Br)", Phys. Chem. Chem. Phys. 21, 6160 (2019).
  • 1622. J. Chen, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Higher Spin States in Some Low-Energy Bis(tetramethyl-1,2-diaza-3,5-diborolyl) Sandwich Compounds of the First Row Transition metals: Boraza Analogues of the Metallocenes", New J. Chem. 43, 4497 (2019).
  • 1623. W. J. Morgan, R. C. Fortenberry, H. F. Schaefer, and T. J. Lee, "Vibrational Analysis of the Ubiquitous Interstellar Molecule Cyclopropenylidene (c-C3H2): The Importance of Numerical Stability", Molecular Physics
  • 1624. A. E. Weins, A. V. Copan, and H. F. Schaefer, "Multi-Fidelity Gaussian Process Modeling for Potential Energy Surfaces", Chem. Phys. Lett.
  • 1625. L. Huang, J. Li, G. Li, Y. Xie, R. B. King, and H. F. Schaefer, "Alternative Modes of Bonding of C4F8 Units in Mononuclear and Binuclear Iron Carbonyl Compounds", New J. Chem. 43, 6932 (2019).
  • 1626. P. R. Franke, K. B. Moore, H. F. Schaefer, and G. E. Douberly, "Tert-Butyl Peroxy Radical: Ground and First State Energetics and Fundamental Frequencies", Phys. Chem. Chem. Phys. 21, 9747 (2019).
  • 1627. Z. Sun and H. F. Schaefer, "Cyclobutyne: Minimum or Transition State?", J. Org. Chem. 84, 5548 (2019).
  • 1628. P. R. Franke, J. T. Brice, C. P. Moradi, H. F. Schaefer, and G. E. Douberly, "Ethyl + O2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical", J. Phys. Chem. A 123, 3558 (2019).
  • 1629. H. Jiang, T.-Y. Sun, Y. Chen, X. Zhang, Y.-D. Wu, Y. Xie, and H. F. Schaefer, "Designing New Togni Reagents by Computation", Chemical Communications 55, 5667 (2019).
  • 1630. M. C. Bowman, G. E. Douberly, and H. F. Schaefer, "Convergent Energetics and Anharmonic Vibrational Spectra of Ca2H2 and Ca2H4 Constitutional Isomers", Phys. Chem. Chem. Phys. 21, 10914 (2019).
  • 1631. S. Dey, D. Manogaran, S. Manogaran, and H. F. Schaefer, "Substituent Effects on the Aromaticity of Benzene – An Approach Based on Interaction Coordinates", J. Chem. Phys.
  • 1632. H. Li, D. Wan, L. Shi, X. Wu, Q. Fan, H. Feng, R. B. King, and H. F. Schaefer, "Unsaturation in Binuclear Iron Carbonyl Complexes of the Split (3 + 2) Five-Electron Donor Hydrocarbon Ligand Bicyclo[3.2.1]octa-2, 6-dien-4-yl (bcod): Role of Agostic Hydrogen Atoms", Int. J. Quantum Chem.
  • 1633. A. S. Abbott, J. M. Turney, B. Zhang, D. G. A. Smith, D. Altaraway, and H. F. Schaefer, "PES-Learn: An Open Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces", J. Chem. Theory Comput.
  • 1634. Q. Fan, H. Li, J. Fu, Z. Fan, Y. Xu, H. Feng, Y. Xie, R. B. King, and H. F. Schaefer, "Tris(butadiene) Metal Complexes of the First Row Transition Metals Versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains", J. Phys. Chem. A
  • 1635. B. Zhang, D. Altaraway, T. Barnes, J. M. Turney, and H. F. Schaefer, "Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods", J. Chem. Theory Comput.
  • 1636. Y. Wang, N. A. Maxi, Y. Xie, P. Wei, H. F. Schaefer, and G. H. Robinson, "Lewis Base-Complexed Magnesium Dithiolenes", Chem. Comm.
  • 1637. G. J. R. Aroeira, A. S. Abbott, S. N. Elliott, J. M. Turney, and H. F. Schaefer, "The Addition of Methanol to Criegee Intermediates", Phys. Chem. Chem. Phys.
  • 1638. M. A. Bartlett, A. H. Kazez, H. F. Schaefer, and W. P. Allen, "Riddles of the Structure and Vibrational Dynamics of HO2 Resolved Near the Ab Initio Limit", J. Chem. Phys.