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First-Principles Simulations II

Thursday, November 20, 2008: 12:30 PM
Room 106-B (Pennsylvania Convention Center)

Description:
We invite papers concerning all types of first-principles simulations in bulk-phase or 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

CoChair:
Lawrence R. Pratt
Email: lpratt@tulane.edu


12:30 PM
(646a) The Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 Vs. Ni(111)
Bin Liu, Mark T. Lusk and James F. Ely

12:48 PM
(646b) Using First-Principles DFT to Explore the Reactivity of Hydrated Oxide Surfaces
Sara E. Mason and Anne M. Chaka

1:06 PM
(646c) Classical Density Functionals for Modelling Hydrogen Physisorption at 77 K
Martin B. Sweatman

1:24 PM
(646d) First-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, T. J. Mountziaris and Dimitrios Maroudas

1:42 PM
(646e) The Nature of Proton Conduction in a Polymer Electrolyte Membrane, Nafion
Yoong-Kee Choe, Eiji Tsuchida, Tamio Ikeshoji, Yamakawa Shunsuke and Shi-aki Hyodo

2:00 PM
(646f) Elemental Mercury Adsorption Study on Gehlenite (Ca2Al2SiO7)
Bo Gyeong Kim and Paul Blowers

2:18 PM
(646g) Understanding the Silver Nanoparticle Growth Via First Principle Methods
Giannis Mpourmpakis and Dion Vlachos
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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