675 First-Prin​ciples Simulation​s of Condensed Phases

Thursday, November 7, 2013: 12:30 PM
Franciscan A (Hilton)
Description:
Contributions on all aspects of using first-principles simulation approaches (e.g., ab initio molecular dynamics, lattice dynamics, first principles Monte Carlo) to computing 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.


12:30 PM
(675a) Electron-Hole Correlation in Quantum Wires
Arindam Chakraborty

12:50 PM
(675b) Chemistry of Iron-Sulfur Containing Enzymes
Sandeep Sharma and Garnet Chan

1:10 PM
(675c) Optimization of a Reactive Force Field for Modeling the Polycondensation of Siloxanes
Joshua D Deetz and Roland Faller
File available
1:30 PM
(675d) Virial Coefficients Of Hydrogen and Nitrogen Including Quantum Effects Using Path Integral Monte Carlo
Ramachandran Subramanian, Andrew J. Schultz and David A. Kofke

1:50 PM
(675e) First Principles Thermodynamics of Amorphous Silica
Chris S. Ewing, Götz Veser, J. J. McCarthy and J. Karl Johnson

2:10 PM
(675f) Modeling Illite Within Shale: From a Density Functional Theory Perspective
Dawn Geatches and Jennifer Wilcox
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
<< Previous Session | Next Session >>