Skip to main content
Toggle main menu visibility
Menu
Join
Sign In
Communities
Membership
Events
Publications
Learning & Careers
AIChE Home
About
Contact AIChE
Leadership
Events
Communities
Membership
Learning & Careers
Publications
Careers at AIChE
Equity, Diversity, Inclusion
Giving
Students
Young Professionals
Operating councils
Local Sections
Committees
Awards
Communities
Membership
Events
Publications
Learning & Careers
Toggle site search visibility
Sign In
Join
Breadcrumb
Home
Publications
Proceedings
2007 Annual Meeting
Computational Molecular Science and Engineering Forum
First-Principles Simulations of Condensed Phases
2007 Annual Meeting
Session: First-Principles Simulations of Condensed Phases
Chair
Gelb, L.
, University of Texas at Dallas
Co-Chair
Thomson, K. T.
, Purdue University
Presentations
03:30 PM
(472a) First Principle Simulations Of Reactions In Organic Solvents
Van Speybroeck, V.
,
Waroquier, M.
,
De Kimpe, N.
,
D'hooghe, M.
03:51 PM
(472b) Prediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides
Johnson, K.
,
Alapati, S. V.
,
Dai, B.
,
Sholl, D. S.
04:12 PM
(472c) Thermodynamics From First Principles: Phase Diagramm And Thermodynamic Properties Of Oxygen Adsorbed On Ni(111)
Keil, F. J.
,
Lazo, C.
04:33 PM
(472d) Quantum Dots On Al(110): New Lattice Models For Thin-Film Growth Based On First Principles
Tiwary, Y.
04:54 PM
(472e) Structure, Interconversion And Reactivity Of Point-Like Surface Defects On Amorphous Silica
Kuo, C.
,
Hwang, G. S.
,
Kim, M.
05:15 PM
(472f) Using First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys
Sholl, D. S.
,
Semidey-Flecha, L.
05:36 PM
(472g) First-Principles Theoretical Analysis Of Carbon Nanostructures And New Carbon Allotropes
Singh, T.
,
Behr, M. J.
,
Aydil, E. S.
,
Valipa, M. S.
,
Maroudas, D.