Session: First-Principles Simulations I (2008 Annual Meeting)

Thursday, November 20, 2008: 8:30 AM

Room 106-B (Pennsylvania Convention Center)

Description:

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.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Lev D. Gelb
Email: gelb@wustl.edu

CoChair:

Lawrence R. Pratt
Email: lpratt@tulane.edu

8:30 AM

(596a) First-Principles Simulations of Noble Gases Dissolved in Liquid Silica
Liqun Zhang, Dan Lacks and James Van Orman

8:49 AM

(596b) First Principles Simulations of Aqueous Systems
J. Ilja Siepmann, Kelly E. Anderson, Matthew J. McGrath, I.-F. Will Kuo and Christopher J. Mundy

9:08 AM

(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 and Eric A. Perpete

9:27 AM

(596d) DFT Calculation of ²⁹Si-¹H Indirect Spin-Spin Coupling Constants In Organoalkoxysilanes
Jyothirmai Ambati and Stephen E. Rankin

9:46 AM

(596e) First Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria
Lev D. Gelb

10:05 AM

(596f) A Computational Study of Peptide Bond Hydrolysis
Bin Pan and Bernhardt L. Trout

10:24 AM

(596g) Ab Initio and Molecular Simulation of Viscoelastic Surfactants Solutions: Effect of Counter Ions
Abdullah Sultan, P.B. Balbuena, A.D. Hill and H.a. Nasr-El-Din

10:43 AM

(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

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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