Donald G. Truhlar1, Yan Zhao1, Nathan Schultz1, Christopher Cramer1, Casey Kelly1, Adam Chamberlin1, Oksana Tischchenko1, and Hai Lin2. (1) Department of Chemistry, University of Minnesota, 139 Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455, (2) Chemistry Department, University of Colorado at Denver and Health Sciences Center, PO Box 173364, Denver, CO 80217
This lecture will discuss methods that have been developed for using density functional theory to calculate thermochemistry, thermochemical kinetics, noncovalent interactions, solvation free energies, and potential energy surfaces for chemical systems and reactions. We have developed new density functionals, notably M05 and M05-2X, with broad applicability for organic, organometallic, inorganometallic, and biological chemistry, reaction dynamics, and noncovalent interactions. We have embedded density functional theory in implicit solvation models for the calculation of free energies of solvation, vapor pressures, and solubilities, and we have developed multiconfiguration molecular mechanics methods for calculating full multidimensional potential energy surfaces from a limited number of electronic structure calculations. A selection of these topics will be included in the lecture. This work is supported by the NSF, DOE, and ONR and by Minnesota Supercomputing Institute.