J. R. Schmidt, University of Wisconsin; PChem Seminar
Lynch Lecture Hall; Chem. Dept.
Title: Physically-motivated force field from symmetry-adapted perturbation theory
Abstract: I will present a general methodology for generating accurate and transferable ab initio force fields, employing the framework of symmetry adapted perturbation theory (SAPT). The resulting force fields are “physically-motivated” in that they contain separate, explicit terms to account for the various fundamental intermolecular interactions, such as exchange, electrostatics, induction, and dispersion, with each term parametrized to a corresponding term in the SAPT energy decomposition. In contrast to empirical approaches, this approach opens up exciting possibilities for modeling complex systems for which little or no experimental data exists. I will present a number of interesting applications, focusing particularly on modeling gas adsorption in nanoporous metal-organic frameworks, but also including systems as diverse as bulk organic liquids and ionic liquids.
Department of Chemistry
231 S. 34 Street, Philadelphia, PA 19104-6323
215.898.8317 voice | 215.573.2112 fax | web@chem.upenn.edu
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