Session 596 - First-Principles Simulations I


Computational Molecular Science and Engineering Forum
Session 596 - First-Principles Simulations I
We invite papers concerning all types of first-principles simulations in bulk-phase or surface systems. These might include (but are not limited to) density functional theory studies of material properties, phase equilibria, and chemical reactions in solution or at interfaces.
Chair:	Lev D. Gelb
CoChair:	Lawrence R. Pratt
	596a	First-Principles Simulations of Noble Gases Dissolved in Liquid Silica Liqun Zhang, Dan Lacks, James Van Orman
	596b	First Principles Simulations of Aqueous Systems J. Ilja Siepmann, Kelly E. Anderson, Matthew J. McGrath, I.-F. Will Kuo, Christopher J. Mundy
	596c	An Approach for Developing Intermolecular Models for Use within Saft-Vr from Quantum Mechanical Calculations and Experimental Data Beatriz Giner, Timothy Sheldon, Michaela Pollock, Claire S. Adjiman, Amparo Galindo, George Jackson, Denis Jacquemin, Valerie Wathelet, Eric A. Perpete
	596d	DFT Calculation of ²⁹Si-¹H Indirect Spin-Spin Coupling Constants In Organoalkoxysilanes Jyothirmai Ambati, Stephen E. Rankin
	596e	First Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria Lev D. Gelb
	596f	A Computational Study of Peptide Bond Hydrolysis Bin Pan, Bernhardt L. Trout
	596g	Ab Initio and Molecular Simulation of Viscoelastic Surfactants Solutions: Effect of Counter Ions Abdullah Sultan, P.B. Balbuena, A.D. Hill, H.a. Nasr-El-Din
	596h	Hydrazine Vapor-Liquid Equilibrium Prediction Using Gibbs Ensemble Monte Carlo Simulations with Opls-AA Force Field Parameters for Bonded Interactions Using Ab Initio Methods Martha C. Mitchell

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