2006 AIChE Annual Meeting
(334a) Density Functional Calculations
Authors
Donald G. Truhlar - Presenter, University of Minnesota
Yan Zhao, University of Minnesota
Nathan Schultz, University of Minnesota
Christopher Cramer, University of Minnesota
Casey Kelly, University of Minnesota
Adam Chamberlin, University of Minnesota
Oksana Tischchenko, University of Minnesota
Hai Lin, University of Colorado at Denver and Health Sciences Center
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.