Session: First-Principles Simulations of Condensed Phases II (2012 Annual Meeting)

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
Washington University in St. Louis
Department of Energy, Environmental and Chemical Engineering
St. Louis, MO 63112
Fax Number: 314-935-7211
Email: clo@wustl.edu

Co-Chair:

N. A. Deskins
Assistant Professor
Worcester Polytechnic Institute
Department of Chemical Engineering
100 Institute Road
Worcester, MA 01609
Phone Number: 508-831-5445
Email: nadeskins@wpi.edu

Papers:

695a

Predictive Enzyme Catalysis and Protein Structure with Quantum Chemistry On GPUs
Heather J. Kulik, Stanford University; Todd J. Martinez, Stanford University

695b

Theoretical Insights On the Role of Defects in TiO2 Surface Chemistry
N. A. Deskins, Worcester Polytechnic Institute; Juan Garcia, Worcester Polytechnic Institute; Roger Rousseau, Pacific Northwest National Laboratory; Igor Lyubinetsky, Pacific Northwest National Laboratory; Michel Dupuis, Pacific Northwest National Laboratory

695c

Quantum Mechanical Study of Doping and Hydration Thermodynamics At the Surface of Yttrium-Doped Barium Cerate
Tania A. Tauer, University of Colorado; J.Will Medlin, University of Colorado

695d

Hopping Mechanisms in Dielectric Relaxation of Pyrochlores From First Principles Calculations
Beverly Brooks Hinojosa, University of Florida; Aravind Asthagiri, University of Florida; Juan C. Nino, University of Florida

695e

Density Functional Theory Calculations of the Interaction of Water with Forsterite (100) Surface
Valentina Prigiobbe, University of Texas at Austin; Dong-Hee Lim, Stanford University; Ana Suarez-Negreira, Stanford University; Jennifer Wilcox, Stanford University

695f

An Ab Initio Equation of State for Supercritical Helium-4 Encapsulating Quantum Effects
Katherine R. S. Shaul, University at Buffalo, The State University of New York; Andrew J. Schultz, University at Buffalo, The State University of New York; David A. Kofke, University at Buffalo, The State University of New York

695g

A Fermi-Liquid Theory for Electron Energy and Correlations
Shuangliang Zhao, UC Riverside; Jianzhong Wu, UC Riverside

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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