Theoretical Chemistry

Dr. Glake Hill

Associate Professor

Research is focused on the development of tools that will provide accurate information about relatively large systems. Using Quantum Monte Carlo methods, Localization methods, basis set extrapolation methods and other innovative techniques, accurate calculations can be performed on systems that are computationally difficult.

601-979-1699 (voice)
601-979-7823 (fax)

Dr. Ming-Ju Huang
Associate Professor

Computer-Aided Drug Design, QSAR, Molecular Similarity.



Dr. William A. Lester, Jr.
Adjunct Professor

Professor Lester's research efforts focus on theoretical studies of the electronic structure and dynamical processes of molecules. Efforts in the former area are directed to extending the powerful quantum Monte Carlo method (QMC) to the range of chemical problems that form the traditional domain of quantum chemistry. Research by the Lester group has confirmed that highly accurate ground and excited states are attainable by QMC. Properties other than the energy including dipole and quadrupole moments as well as matrix elements connecting different electronic states may be calculated using QMC.

Dr. Jerzy Leszczynski

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.



Dr. John Watts

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