(334a) Density Functional Calculations
- Conference: AIChE Annual Meeting
- Year: 2006
- Proceeding: 2006 Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Wednesday, November 15, 2006 - 8:30am-9:00am
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.