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Our group develops new approximations in electronic structure theory, implements these approximations as efficient computer programs (written in C++ and Python), and applies these methods to study challenging chemical problems. We are particularly interested in new methods for non-covalent interactions and bond-breaking reactions. We are currently studying the fundamental forces of molecular recognition in prototype molecular systems (including π-π, CH/π, SH/π, etc., interactions) to determine their strength, geometric dependence, and substituent effets. These questions are foundational for rational drug design or crystal engineering. We are also studying how what we learn from small systems translates to large systems, such as SH/π geometries in the protein data bank (PDB) or the computation of lattice energies of organic crystals. We have developed the world's fastest wavefunction-based symmetry adapted perturbation theory (SAPT) program and are using it to understand the physical nature of non-covalent interactions from small systems like benzene dimer to large systems like proflavine/DNA intercalation complexes. One key finding from our recent studies is that π-π interactions in DNA feature very significant contributions from charge-overlap ("charge penetration") terms that are not captured in classical force field models. See our publication list for more details.

We are one of the primary developers of the PSI program package, and we are also contributers to Q-Chem.

The Sherrill group has significant computing resources (more than 1200 compute cores) through the Center for Computational Molecular Science & Technology.

© The Sherrill Group
Georgia Institute of Technology