First-Prin?ciples Simulation?s of Condensed Phases Conference: AIChE Annual MeetingYear: 2013Proceeding: 2013 AIChE Annual MeetingGroup: Computational Molecular Science and Engineering Forum Type: Oral Room: Franciscan A Location: Hilton Time: Thursday, November 7, 2013 - 12:30pm-3:00pm Chair(s):Lo, C., Washington University in St. Louis Co-chair(s):Deskins, N. A., Worcester Polytechnic Institute Contributions on all aspects of using first-principles simulation approaches (e.g., ab initio molecular dynamics, lattice dynamics, first principles Monte Carlo) to computing properties of condensed phases. Papers: 12:30 PM(675a) Electron-Hole Correlation in Quantum WiresArindam Chakraborty 12:50 PM(675b) Chemistry of Iron-Sulfur Containing EnzymesSandeep SharmaGarnet Chan 1:10 PM(675c) Optimization of a Reactive Force Field for Modeling the Polycondensation of SiloxanesJoshua D DeetzRoland Faller 1:30 PM(675d) Virial Coefficients Of Hydrogen and Nitrogen Including Quantum Effects Using Path Integral Monte CarloRamachandran SubramanianAndrew J. SchultzDavid A. Kofke 1:50 PM(675e) First Principles Thermodynamics of Amorphous SilicaChris S. EwingGötz VeserJ. J. McCarthyJ. Karl Johnson 2:10 PM(675f) Modeling Illite Within Shale: From a Density Functional Theory PerspectiveDawn GeatchesJennifer Wilcox Topics: Thermodynamics Checkout Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings. Checkout Do you already own this? Log In for instructions on accessing this content. Pricing Individuals AIChE Members $150.00 AIChE Graduate Student Members Free AIChE Undergraduate Student Members Free Non-Members $225.00