Preliminary Program subject to change
21012 Best Practices in Electronic Structure Calculations
OverviewThis session will include presentations describing the current state of the art in electronic structure simulations. These talks will be geared towards a practical introduction for the non-expert. Topics will include best practices in density functional theory and ab initio methods, simulation techniques for molecules, surfaces, bulk materials, and solvated systems, calculations of structure, spectroscopy, and kinetics, and methods for simulating dynamics.
Primary SponsorComputational Molecular Science and Engineering Forum (21)
Co-Sponsor(s)Thermodynamics and Transport Properties (01a)

Chair

William F. Schneider
Assoc. Professor
Chemical and Biomolecular Engineering
University of Notre Dame
182 Fitzpatrick Hall
Notre Dame, IN 46556
Phone Number: 574-631-8754
Fax Number: 574-631-8366
Email: wschneider@nd.edu

CoChair

Lev Gelb
Professor
Washington University
Department of Chemistry
Campus Box 1134
Saint Louis, MO 63130
Phone Number: 314-935-5026
Fax Number: 314-935-4481
Email: gelb@wuchem.wustl.edu
Density Functional Calculations
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
First-Principles Calculations and Multi-Scale Modeling of Supported Nanocatalysts
Andrew M. Rappe, Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, PA 19104
New Density Functionals Applied to Old Problems
Gustavo E. Scuseria, Chemistry, Rice University, 6100 Main St, Houston, TX 77005
Elucidation of Structure-Reactivity Relationships Using Quantum Chemistry
Jim Pfaendtner, Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Rd E136, Evanston, IL 60208-3120 and Linda J. Broadbelt, Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road E136, Evanston, IL 60208
Simulating Fluid Phase Equilibria and Aggregation from First Principles
J. Ilja Siepmann, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, Matthew J. McGrath, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455, I.-F. Will Kuo, CMS, Lawrence Livermore National Laboratory, East Avenue, Livermore, CA 94550 and Christopher J. Mundy, CMS, Lawrence Livermore National Laboratory, East Ave, Livermore, CA 94550

Computational Molecular Science and Engineering Forum