Session: First-Principles Simulations of Condensed Phases I (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:

633a

First-Principles Characterization of Electronic Structure and Transport of e-/h+ Polaron Defects in Oxides: Application to TiO2
Michel Dupuis, Pacific Northwest National Laboratory; N. A. Deskins, Worcester Polytechnic Institute; Roger Rousseau, Pacific Northwest National Laboratory

633b

First Principles Simulations of Siliceous Melts and Aggregating Vapors
J. Ilja Siepmann, University of Minnesota; Kelly E. Anderson, University of Minnesota; Mohammadhasan Dinpajooh, University of Minnesota

633c

Ab Initio Molecular Dynamics of Molecular Ions Contacting Carbon Nanotubes
Wei Zhang, Tulane University; Lawrence R. Pratt, Tulane University; Gary Hoffman, Elizabethtown college

633d

Structure and Property of Glucose in DMSO/Water Mixtures From Ab Initio Molecular Dynamics Simulations
Hongbo Du, University of Arkansas; Xianghong Qian, University of Arkansas

633e

Probing the Growth of III/V Semiconductor Interfaces with Accelerated Rare-Event Simulations
Yangzheng Lin, Penn State University; Kristen Fichthorn, Pennsylvania State University

633f

First-Principles Simulations On High-Pressure Bonding Pathways for CO2 Condensed Phases
Anguang Hu, Defence Research and Development Canada - Suffield

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

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