Charles David Sherrill
Regents Professor, School Chemistry and Biochemistry
Associate Director for Research and Education, Institute for Data Engineering and Science
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.
404.894.4037
Office Location:
MS&E 2100N
Georgia Institute of Technology
Data Analytics; Parallel Quantum Chemistry; Drug Delivery
IRI Connection:
