Contact Information

(404) 894-4037
(404) 894-7452
MoSE 2100M
Research Group
Sherrill Group
faculty picture

David Sherrill

Regents' Professor


B.S. Chemistry, Massachusetts Institute of Technology, 1992; Ph.D. Chemistry, University of Georgia, 1996


Research in the Sherrill group focuses on the development of ab initio electronic structure theory and its application to problems of broad chemical interest, including the influence of non-covalent interactions in drug binding, biomolecular structure, organic crystals, and organocatalytic transition states.   We seek to apply the most accurate quantum models possible for a given problem, and we specialize in generating high-quality datasets for testing new methods or machine-learning purposes.   We have developed highly efficient algorithms and software to perform symmetry-adapted perturbation theory (SAPT) computations of intermolecular interactions, and we have used this software to analyze the nature of non-covalent pi-interactions in terms of electrostatics, London dispersion forces, induction/polarization, and short range exchange-repulsion.  This work is part of a larger project to provide next-generation open-source quantum chemistry software to the computational chemistry community via our Psi4 program []

Current CV