First-Prin?ciples Simulation?s of Condensed Phases

Chair(s):
Santiso, E., NC 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 Prediction
12:50 PM
(685b) Basis Function Sampling for Material Property Computations
1:10 PM
(685c) Vapor Liquid Equilibria of Hydrofluorocarbons Via First Principles Monte Carlo Simulations
1:30 PM
(685d) Development and Application of Ab-Initio Based Force Fields for Noble Gas Adsorption in MOFs
1:50 PM
(685e) Prediction of Adsorption and Diffusion Properties of CH4 in Zeolites Using Force Field Derived from DFT-CC Methods
2:10 PM
(685f) Virial Coefficients of Flexible Molecules Using Path Integral Monte Carlo Methods to Capture Nuclear Quantum Effects
Topics: 
Thermodynamics

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