Session: First-Principles Simulation of Condensed Phases: Surfaces (2009 Annual Meeting)

Description:

We invite papers concerning all types of first-principles simulations in surface 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:

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

Co-Chair:

Xiongce Zhao

Papers:

456a

Surface Atomic Distribution and Water/Atomic Oxygen Adsorption On Pt-Co Alloys
Pussana Hirunsit, Texas A&M University; Perla B. Balbuena, Texas A&M University

456b

Chemical Erosion of Silica Nitride Ceramics
Jan Andzelm, U. S. Army Research Laboratory; Jennifer Synowczynski, U.S. Army Research Laboratory; Jeffrey Swab, U. S. Army Research Laboratory

456c

Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania
Run Long, University College Dublin; Niall J. English, University College Dublin

456d

Study of Cobalt Surface and Crystal Defect Behavior Using a Reactive Force Field (ReaxFF)
Matthew R. LaBrosse, University of Pittsburgh; Adri C.T. van Duin, Pennsylvania State University; J. Karl Johnson, University of Pittsburgh

456e

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

456f

The Configurational Correlation: Relating Ab Initio Energies of Surface Oxides Across Transition Metal Surfaces
Spencer D. Miller, Carnegie Mellon University; John R. Kitchin, Carnegie Mellon University

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

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