2012 AIChE Annual Meeting

Session: First-Principles Simulations of Condensed Phases II

Presentations

12:30 PM

(695a) Predictive Enzyme Catalysis and Protein Structure with Quantum Chemistry On GPUs
Todd J. Martinez

12:50 PM

(695b) Theoretical Insights On the Role of Defects in TiO2 Surface Chemistry
N. A. Deskins, Juan Garcia, Roger Rousseau, Igor Lyubinetsky, Michel Dupuis

01:10 PM

(695c) Quantum Mechanical Study of Doping and Hydration Thermodynamics At the Surface of Yttrium-Doped Barium Cerate
Tania A. Tauer

01:30 PM

(695d) Hopping Mechanisms in Dielectric Relaxation of Pyrochlores From First Principles Calculations
Beverly Brooks Hinojosa, Aravind Asthagiri, Juan C. Nino

01:50 PM

(695e) Density Functional Theory Calculations of the Interaction of Water with Forsterite (100) Surface
Dong-Hee Lim, Ana Suarez-Negreira, Jennifer Wilcox

02:10 PM

(695f) An Ab Initio Equation of State for Supercritical Helium-4 Encapsulating Quantum Effects
Katherine R. S. Shaul, David A. Kofke

02:30 PM

(695g) A Fermi-Liquid Theory for Electron Energy and Correlations
Shuangliang Zhao, Jianzhong Wu