Charles David Sherrill

Charles David Sherrill

Regents Professor; School Chemistry & Biochemistry
Associate Director for Research and Education; Institute for Data Engineering & 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.


Office Location:
MS&E 2100N

Chem & BioChem Profile Page

  • Sherrill Group
  • Google Scholar

    Georgia Institute of Technology

    College of Sciences
    Research Focus Areas:
  • Computational Materials Science
  • Additional Research:

    Data Analytics; Parallel Quantum Chemistry; Drug Delivery

    IRI Connection: