About Us


We are a group of computational physical organic chemists. The problems we are interested in are the same as other physical organic chemists--understanding reactivity, selectivity, catalysis, noncovalent interactions, etc--we just use computational quantum chemistry to tackle these problems. Although we are a purely computational group, what drives us is chemistry, not the computations themselves. In other words, most of our efforts are directed towards distilling computational data into conceptual, predictive models to explain various chemical phenomena. What we are after is insight, not numbers.

To this end, we devote considerable effort to automating computational tasks in order to shorten the timeline of computational applications of quantum chemistry to complex chemical problems and to free our minds to think deeply about chemistry rather than focusing on routine computational tasks. These efforts are exemplified by our development of AARON (An Automated Reaction Optimizer for New catalysts), which enables the automated prediction of stereoselectivities of a broad range of asymmetric reactions. AARON has recently been expanded into a general toolkit for the computational design of both oragnocatalysts and transition metal catalysts.

Prof. Steven E. Wheeler

Current Members

Former Members