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Publications
Proceedings
2012 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
First-Principles Simulations of Condensed Phases I
2012 AIChE Annual Meeting
Session: First-Principles Simulations of Condensed Phases I
Presentations
08:30 AM
(633a) First-Principles Characterization of Electronic Structure and Transport of e-/h+ Polaron Defects in Oxides: Application to TiO2
09:10 AM
(633b) First Principles Simulations of Siliceous Melts and Aggregating Vapors
09:40 AM
(633c) Ab Initio Molecular Dynamics of Molecular Ions Contacting Carbon Nanotubes
10:00 AM
(633d) Structure and Property of Glucose in DMSO/Water Mixtures From Ab Initio Molecular Dynamics Simulations
10:20 AM
(633e) Probing the Growth of III/V Semiconductor Interfaces with Accelerated Rare-Event Simulations
10:40 AM
(633f) First-Principles Simulations On High-Pressure Bonding Pathways for CO2 Condensed Phases
