Theoretical Chemistry

Dr. Glake Hill
Associate Professor
Development of tools to provide accurate information about relatively large systems. Using Quantum Monte Carlo methods, Localization methods, basis set extrapolation methods and other innovative techniques, accurate calculations on systems that are computationally difficult.
601-979-1699 (voice);  601-979-7823 (fax)


Dr. Ming-Ju Huang
Computer-Aided Drug Design, QSAR, Molecular Similarity.


Dr. William A. Lester, Jr.
Adjunct Professor
Theoretical studies of electronic structure and dynamical processes of molecules. Using quantum Monte Carlo method (QMC) to chemical problems that form the traditional domain of quantum chemistry.



Dr. Jerzy Leszczynski
Professor, Presidential Distinguished Fellow
Nature of chemical bonds, theoretical predictions of molecular potential energy surfaces and vibrational spectra, structures and properties of molecules with heavy elements, tautomerism of classical and non-classical nucleic acid bases, surface chemistry, atmospheric chemistry.
601-979-3482(voice); 601-979-7823(fax);


Dr. John Watts
Coupled-cluster theory and applications, excited states, free radicals, transition metal chemistry.