695 First-Principles Simulations of Condensed Phases II

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

Computational Molecular Science and Engineering Forum

Cynthia Lo
Email: clo@wustl.edu

N. a. Deskins
Email: nadeskins@wpi.edu

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

1:30 PM

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