695 First-Principles Simulations of Condensed Phases II

Thursday, November 1, 2012: 12:30 PM
415 (Convention Center )
Description:
Contributions on all aspects of using first-principles approaches to properties of condensed phases.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Cynthia Lo
Email: clo@wustl.edu

Co-Chair:
N. a. Deskins
Email: nadeskins@wpi.edu


12:30 PM
(695a) Predictive Enzyme Catalysis and Protein Structure with Quantum Chemistry On GPUs
Heather J. Kulik and Todd J. Martinez

12:50 PM
(695b) Theoretical Insights On the Role of Defects in TiO2 Surface Chemistry
N. A. Deskins, Juan Garcia, Roger Rousseau, Igor Lyubinetsky and Michel Dupuis

1:10 PM
(695c) Quantum Mechanical Study of Doping and Hydration Thermodynamics At the Surface of Yttrium-Doped Barium Cerate
Tania A. Tauer and J.Will Medlin

1:30 PM
(695d) Hopping Mechanisms in Dielectric Relaxation of Pyrochlores From First Principles Calculations
Beverly Brooks Hinojosa, Aravind Asthagiri and Juan C. Nino

1:50 PM
(695e) Density Functional Theory Calculations of the Interaction of Water with Forsterite (100) Surface
Valentina Prigiobbe, Dong-Hee Lim, Ana Suarez-Negreira and Jennifer Wilcox

2:10 PM
(695f) An Ab Initio Equation of State for Supercritical Helium-4 Encapsulating Quantum Effects
Katherine R. S. Shaul, Andrew J. Schultz and David A. Kofke

2:30 PM
(695g) A Fermi-Liquid Theory for Electron Energy and Correlations
Shuangliang Zhao and Jianzhong Wu
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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