First-Prin?ciples Simulation?s of Condensed Phases Conference: AIChE Annual MeetingYear: 2014Proceeding: 2014 AIChE Annual MeetingGroup: Computational Molecular Science and Engineering Forum Type: Oral Room: 212 Location: Hilton Atlanta Time: Thursday, November 20, 2014 - 12:30pm-3:00pm Chair(s):Santiso, E. E., North Carolina State University Co-chair(s):Getman, R., Clemson University 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(685a) Improving Intermolecular Force-Fields for Crystal Structure PredictionChristina-Anna GatsiouClaire S. AdjimanConstantinos C. Pantelides 12:50 PM(685b) Basis Function Sampling for Material Property ComputationsJonathan K. WhitmerAbhijeet A. JoshiChi-cheng ChiuJuan J. de Pablo 1:10 PM(685c) Vapor Liquid Equilibria of Hydrofluorocarbons Via First Principles Monte Carlo SimulationsHimanshu GoelNeeraj Rai 1:30 PM(685d) Development and Application of Ab-Initio Based Force Fields for Noble Gas Adsorption in MOFsHakan DemirJeffery A. GreathouseDavid S. Sholl 1:50 PM(685e) Prediction of Adsorption and Diffusion Properties of CH4 in Zeolites Using Force Field Derived from DFT-CC MethodsRohan AwatiPeter I. RavikovitchDavid Sholl 2:10 PM(685f) Virial Coefficients of Flexible Molecules Using Path Integral Monte Carlo Methods to Capture Nuclear Quantum EffectsRamachandran SubramanianAndrew J. SchultzDavid A. Kofke 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