Start | Grid View | Browse by Day OR Group/Topical | Author Index | Keyword Index | Personal Scheduler

First-Principles Simulation of Condensed Phases

Monday, November 8, 2010: 8:30 AM
151 A/B Room (Salt Palace Convention Center)

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
Email: clo@wustl.edu

Co-Chair:
Lev D. Gelb
Email: gelb@wustl.edu



8:30 AM
(21a) Surface Enrichment and Step Structure On Yttria-Stabilized Zirconia: A Combined Monte Carlo and DFT Study
Adam D. Mayernick, Michael Janik, Adri C.T. van Duin and Matthias Batzill


8:55 AM
(21b) First-Principles Theoretical Analysis of Doping in ZnO Nanocrystals
Tejinder Singh, T. J. Mountziaris and Dimitrios Maroudas


9:20 AM
(21c) Computational Study of Proton Behavior in Yttrium-Doped Barium Cerate
Tania A. Tauer and J.Will Medlin


9:45 AM
(21d) Density Functional Theory Study of Carbon Dioxide Reduction On Ceria (110)
Brent J. Sherman and Cynthia S. Lo


10:10 AM
(21e) Noble Gas Adsorption On Carbon Nanotubes and Metal Surfaces (Pd, Pt, Cu): A Van Der Waals Density Functional Study
De-Li Chen, Wissam A. Al-Saidi and J. Karl Johnson


10:35 AM
(21f) Ammonia Dissociation Over Graphite Oxide, Carbon Nanotube and Fullerene
Liangliang Huang, Keith Gubbins and Teresa Bandosz
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
<< Previous Session | Next Session >>