Wednesday, November 15, 2006: 12:30 PM-3:00 PM
Union Square 1 & 2 (Hilton San Francisco)
#383 - Computational Modeling of Surfaces and Surface Phenomena (01G03)
This session will focus on the use of computational chemistry to model surface phenomena.
Chair:Gyeong S. Hwang
CoChair:Aravind R. Asthagiri
12:30 PMChiral Adsorption on Cu Surfaces
David S. Sholl, Rees B. Rankin, Bhawna Bhatia, Joanna James
12:55 PMDevelopment of the Oxygen Reduction Reaction Mechanism on Pt(111) Using Dft
Matthew P. Hyman, Will Medlin
1:15 PMThe Growth of Thin Metal Films on Polar Metal Oxides Surfaces: Insights from First-Principles Calculations
Aravind R. Asthagiri
1:35 PMStrong Repulsive Forces between Protein and Phosphocholine Self-Assembled Monolayers - a Molecular Simulation Study
Yi He, Jason C. Hower, Jie Zheng, Shengfu Chen, Shaoyi Jiang
1:55 PMEffects of the Combined Action of Electric Fields and Mechanical Stresses on the Morphological Stability of Solid Surfaces
Vivek Tomar, M. Rauf Gungor, Dimitrios Maroudas
2:15 PMAb Initio Phase Diagrams for Water Adsorbed on Monoclinic Hfo2
Atashi Mukhopadhyay, Javier Fdez. Sanz, Charles B. Musgrave
2:40 PMMolecular Simulation Study of Nanoscale Friction between Phosphocholine Self-Assembled Monolayer Surfaces Immersed in Ionic Solution
Yi He, Shengfu Chen, Shaoyi Jiang

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