Session: First-Principles Simulation of Condensed Phases (2010 Annual Meeting)

Description:

We invite papers concerning all types of first-principles simulations in bulk-phase systems. These might include (but are not limited to) density functional theory studies of material properties, phase equilibria, and chemical reactions in solution or at interfaces.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Cynthia S. Lo
Washington University in St. Louis
Energy, Environmental and Chemical Engineering
One Brookings Drive, Box 1180
St. Louis, MO 63130
Phone Number: 314-935-8055
Email: clo@wustl.edu

Co-Chair:

Lev D. Gelb
Professor
Washington University in St. Louis
Department of Chemistry
One Brookings Drive
St. Louis, MO 63130
Phone Number: 314 935 5026
Fax Number: 314 935 4481
Email: gelb@wustl.edu

Papers:

21a

Surface Enrichment and Step Structure On Yttria-Stabilized Zirconia: A Combined Monte Carlo and DFT Study
Adam D. Mayernick, Pennsylvania State University; Michael Janik, Pennsylvania State University-University Park; Adri C.T. van Duin, Pennsylvania State University; Matthias Batzill, University of South Florida

21b

First-Principles Theoretical Analysis of Doping in ZnO Nanocrystals
Tejinder Singh, University of Massachusetts; T. J. Mountziaris, University of Massachusetts; Dimitrios Maroudas, University of Massachusetts

21c

Computational Study of Proton Behavior in Yttrium-Doped Barium Cerate
Tania A. Tauer, University of Colorado; J.Will Medlin, University of Colorado

21d

Density Functional Theory Study of Carbon Dioxide Reduction On Ceria (110)
Brent J. Sherman, Washington University in St. Louis; Cynthia S. Lo, Washington University in St. Louis

21e

Noble Gas Adsorption On Carbon Nanotubes and Metal Surfaces (Pd, Pt, Cu): A Van Der Waals Density Functional Study
De-Li Chen, University of Pittsburgh; Wissam A. Al-Saidi, University of Pittsburgh; J. Karl Johnson, University of Pittsburgh

21f

Ammonia Dissociation Over Graphite Oxide, Carbon Nanotube and Fullerene
Liangliang Huang, North Carolina State University; Keith Gubbins, North Carolina State University; Teresa Bandosz, The City University of New York

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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