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.
- College of Sciences