Thursday, 3 November 2005: 1:30 PM-4:45 PM | |||
Cockrell (Peabody Hotel) | |||
Computational Chemistry (COMP) | |||
Computational Chemistry - General Papers II | |||
| Organizer: | Henry Kurtz | ||
| Presider: | Antonio Mario Ferreira | ||
| 1:30 PM | 333 | AMBERWEAR: A Free, Powerful Web Interface for Preparing, Running, and Managing AMBER Molecular Dynamics Jobs Anthony K. Grafton | |
| 1:50 PM | 334 | Molecular Structure without the Born-Oppenheimer approximation Mauricio Cafiero | |
| 2:10 PM | 335 | Quantum Chemical Models of the Electrochemical Interface Christopher D. Taylor, Robert G. Kelly, Matthew Neurock | |
| 2:30 PM | 336 | GridNexus, a Graphical User Interface for Grid Computing Ned H. Martin, Ronald J. Vetter, Jeffrey L. Brown, Clayton S. Ferner, Andrew J. Martin, Phillip J. Martin, Libero J. Bartolotti | |
| 2:50 PM | Break | ||
| 3:05 PM | 337 | Utilizing ECPs for Accurate Calculations of Transition Metal Polarizabilities Nicholas P. Labello, Henry A. Kurtz | |
| 3:25 PM | 338 | Theoretical DFT Study of Isotropic Hyperfine Coupling Constants: Silicon Radical Defects in Silicon Oxynitride Lonnie D. Crosby, Henry A. Kurtz | |
| 3:45 PM | 339 | Ab Initio Calculations of Chiroptical Properties Micah L. Abrams, T. Daniel Crawford | |
| 4:05 PM | 340 | Ab Initio Study of Push-Pull Effects in Ethylene Derivatives Pornpun Rattananakin, Svein Saebø, Charles U. Pittman Jr., Yevgeniy Podolyan | |
| 4:25 PM | 341 | Molecular Dynamic Studies of the Unusual Isotope Effect in the Reaction of Al+ with Isotopic Hydrogen Michael R. Salazar | |
Back to The 57th Southeast/61st Southwest Regional Meeting (November 1-4, 2005)