633 First-Principles Simulations of Condensed Phases I

Thursday, November 1, 2012: 8:30 AM
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

- indicates paper has an Extended Abstract file available on CD.


8:30 AM
(633a) First-Principles Characterization of Electronic Structure and Transport of e-/h+ Polaron Defects in Oxides: Application to TiO2
Michel Dupuis, N. a. Deskins and Roger Rousseau

9:10 AM
(633b) First Principles Simulations of Siliceous Melts and Aggregating Vapors
J. Ilja Siepmann, Kelly E. Anderson and Mohammadhasan Dinpajooh
File available
9:40 AM
(633c) Ab Initio Molecular Dynamics of Molecular Ions Contacting Carbon Nanotubes
Wei Zhang, Lawrence R. Pratt and Gary Hoffman

10:00 AM
(633d) Structure and Property of Glucose in DMSO/Water Mixtures From Ab Initio Molecular Dynamics Simulations
Hongbo Du and Xianghong Qian

10:20 AM
(633e) Probing the Growth of III/V Semiconductor Interfaces with Accelerated Rare-Event Simulations
Yangzheng Lin and Kristen Fichthorn

10:40 AM
(633f) First-Principles Simulations On High-Pressure Bonding Pathways for CO2 Condensed Phases
Anguang Hu
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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