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. 

sherrill@gatech.edu
Phone
404.894.4037
Office
MS&E 2100N
University, College, and School/Department
Georgia Institute of Technology > College of Sciences
Additional Research
Data Analytics; Parallel Quantum Chemistry; Drug Delivery
IRI And Role
Data Engineering and Science > Leadership
Matter and Systems > Affiliated Faculty
Data Engineering and Science