First-Principles Simulations of Condensed Phases II | AIChE

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First-Principles Simulations of Condensed Phases II

Contributions on all aspects of using first-principles approaches to properties of condensed phases.

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
1:10 PM
(695c) Quantum Mechanical Study of Doping and Hydration Thermodynamics At the Surface of Yttrium-Doped Barium Cerate
1:30 PM
(695d) Hopping Mechanisms in Dielectric Relaxation of Pyrochlores From First Principles Calculations
1:50 PM
(695e) Density Functional Theory Calculations of the Interaction of Water with Forsterite (100) Surface
2:10 PM
(695f) An Ab Initio Equation of State for Supercritical Helium-4 Encapsulating Quantum Effects
2:30 PM
(695g) A Fermi-Liquid Theory for Electron Energy and Correlations

Topics 

Catalysis

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AIChE Explorer Members $225.00
Non-Members $225.00

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