Computational Molecular Science and Engineering Forum |
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| Session 646 - First-Principles Simulations II | |||
| 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. | |||
| Chair: | Lev D. Gelb | ||
| CoChair: | Lawrence R. Pratt | ||
| 646a | The Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 Vs. Ni(111) Bin Liu, Mark T. Lusk, James F. Ely |
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| 646b | Using First-Principles DFT to Explore the Reactivity of Hydrated Oxide Surfaces Sara E. Mason, Anne M. Chaka |
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| 646c | Classical Density Functionals for Modelling Hydrogen Physisorption at 77 K Martin B. Sweatman |
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| 646d | First-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of II-VI Compound Semiconductor Nanocrystals Tejinder Singh, T. J. Mountziaris, Dimitrios Maroudas |
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| 646e | The Nature of Proton Conduction in a Polymer Electrolyte Membrane, Nafion Yoong-Kee Choe, Eiji Tsuchida, Tamio Ikeshoji, Yamakawa Shunsuke, Shi-aki Hyodo |
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| 646f | Elemental Mercury Adsorption Study on Gehlenite (Ca2Al2SiO7) Bo Gyeong Kim, Paul Blowers |
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| 646g | Understanding the Silver Nanoparticle Growth Via First Principle Methods Giannis Mpourmpakis, Dion Vlachos |
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