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

Wednesday, November 11, 2009: 3:15 PM

Delta Ballroom B (Gaylord Opryland Hotel)

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
Email: gelb@wustl.edu

Co-Chair:

Xiongce Zhao
Email: zhaox@ornl.gov

3:15 PM

(456a) Surface Atomic Distribution and Water/Atomic Oxygen Adsorption On Pt-Co Alloys
Pussana Hirunsit and Perla B. Balbuena

3:40 PM

(456b) Chemical Erosion of Silica Nitride Ceramics
Jan Andzelm, Jennifer Synowczynski and Jeffrey Swab

4:05 PM

(456c) Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania
Run Long and Niall J. English

4:30 PM

(456d) Study of Cobalt Surface and Crystal Defect Behavior Using a Reactive Force Field (ReaxFF)
Matthew R. LaBrosse, Adri C.T. van Duin and J. Karl Johnson

4:55 PM

(456e) First-Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, T. J. Mountziaris and Dimitrios Maroudas

5:20 PM

(456f) The Configurational Correlation: Relating Ab Initio Energies of Surface Oxides Across Transition Metal Surfaces
Spencer D. Miller and John R. Kitchin

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