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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 electron correlation and non-covalent interactions. We are 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 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. We specialize in developing modular, open-source software, and methods to automatically generate, run, and analyze large numbers of computations for analyzing approximate methods, for data-driven approaches, and for machine-learning applications. See our publication list for more details.

We are one of the primary developers of the Psi program package.

The Sherrill group has significant computing resources through a local, group-built cluster, and also through the Georgia Tech Hive supercomputer, for which Dr. Sherrill is one of the co-PI's.

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Georgia Institute of Technology