2007 Annual Meeting

Session: First-Principles Simulations of Condensed Phases

Chair

Lev Gelb, University of Texas at Dallas

Co-Chair

Kendall T. Thomson, Purdue University

Presentations

03:30 PM

(472a) First Principle Simulations Of Reactions In Organic Solvents
Veronique Van Speybroeck, Michel Waroquier, Norbert De Kimpe, Matthias D'hooghe

03:51 PM

(472b) Prediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides
Karl Johnson, Sudhakar V. Alapati, Bing Dai, David S. Sholl

04:12 PM

(472c) Thermodynamics From First Principles: Phase Diagramm And Thermodynamic Properties Of Oxygen Adsorbed On Ni(111)
Frerich J. Keil, Cesar Lazo

04:33 PM

(472d) Quantum Dots On Al(110): New Lattice Models For Thin-Film Growth Based On First Principles
Yogesh Tiwary

04:54 PM

(472e) Structure, Interconversion And Reactivity Of Point-Like Surface Defects On Amorphous Silica
Chin-Lung Kuo, Gyeong S. Hwang, Min-Chan Kim

05:15 PM

(472f) Using First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys
David S. Sholl, Lymarie Semidey-Flecha

05:36 PM

(472g) First-Principles Theoretical Analysis Of Carbon Nanostructures And New Carbon Allotropes
Tejinder Singh, Michael J. Behr, Eray S. Aydil, Mayur S. Valipa, Dimitrios Maroudas