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Publications
Proceedings
2012 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
First-Principles Simulations of Condensed Phases II
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
12:50 PM
(695b) Theoretical Insights On the Role of Defects in TiO2 Surface Chemistry
01:10 PM
(695c) Quantum Mechanical Study of Doping and Hydration Thermodynamics At the Surface of Yttrium-Doped Barium Cerate
01:30 PM
(695d) Hopping Mechanisms in Dielectric Relaxation of Pyrochlores From First Principles Calculations
01:50 PM
(695e) Density Functional Theory Calculations of the Interaction of Water with Forsterite (100) Surface
02:10 PM
(695f) An Ab Initio Equation of State for Supercritical Helium-4 Encapsulating Quantum Effects
02:30 PM
(695g) A Fermi-Liquid Theory for Electron Energy and Correlations
