Dr. C. David Sherrill
Associate Professor
School of Chemisty and Biochemisty
Dr. C. David Sherrill
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Contact information:
- School of Chemisty and Biochemisty
- 770 State Street
- Boggs, Room 3-75
- Atlanta, GA 30332, Mail Code: 0400
- Tel: 404-894-4037
- Fax: 404-894-7452
- Email:
Research Interests
Research in the Sherrill group focuses on the development of ab initio electronic structure theory and its application to problems of broad chemical interest, particularly in noncovalent interactions, highly reactive systems, photochemistry, and systems with unusual bonding. High-quality descriptions of energy landscapes for both strongly and weakly interacting systems is a focus of our research.
Fundamental Forces of Molecular Recognition. Noncovalent interactions govern molecular recognition and the structure of many biomolecules. We are learning about the fundamentals of these interactions through the use of very high-level quantum mechanical theories. Using MP2-R12 and coupled-cluster methods, we presented the first definitive work on the simplest prototype of aromatic pi-pi interactions, the benzene dimer. We are investigating how substituents tune pi-pi interactions and are obtaining benchmark-quality results for other types of noncovalent interactions. Our work is leading to a better understanding of supramolecular chemistry and improved models for biomolecules.
Bond-breaking Reactions, Diradicals, and Other Nondynamical Correlation Problems. How can one reliably model that critical chemical process, the breaking of a chemical bond? We are developing new theoretical methods to treat systems featuring more than one important electron configuration, e.g., diradicals, transition metals, and bond-breaking reactions. In these cases, commonly used electronic structure techniques (such as Hartree-Fock molecular orbital theory, perturbation theory, density functional theory) can sometimes fail dramatically. Applications of the new theoretical methods include the potential role of diradical intermediates in pericyclic reactions, organometallic catalysts containing first-row transition metals, and the general description of potential energy surfaces.