| PHYS | Sunday, August 19, 2007 | ||
8:20 AM-12:00 PM BCEC -- 160A, Oral | |||
Computational Electrochemistry for New Energy | |||
| Redox Potentials | |||
| Organizer: | Michel Dupuis | ||
| Official: | Donald G. Truhlar | ||
| 8:20 AM | Introductory Remarks | ||
| 8:25 AM | 31 | Redox free energies and one-electron energy levels from density functional theory based molecular dynamics Michiel Sprik, Regla Ayala, Joost VandeVondele | |
| 9:05 AM | 32 | Predicting accurate oxidation and reduction potentials in condensed phases Christopher J. Cramer, Pablo Jaque, Casey P. Kelly, Aleksandr V. Marenich, Donald G. Truhlar | |
| 9:45 AM | Intermission | ||
| 10:00 AM | 33 | Solvent fields in electron transfer reactions Douglas S. Dudis, Alan T. Yeates | |
| 10:20 AM | 34 | Uranium redox chemistry and its importance in nuclear waste disposal Satoru Tsushima, Christoph Hennig, Atsushi Ikeda, Andreas C Scheinost | |
| 11:00 AM | 35 | Interpretation (correlation) of electrochemical oxidation and reduction potentials with DFT HOMO and LUMO orbital energies for large supramolecular complexes involving porphyrins and fullerenes Melvin E. Zandler, Francis D'Sousa | |
| 11:40 AM | 36 | Potential energy surfaces from spectral representations Steven M. Valone, Susan R. Atlas | |
Computational Electrochemistry for New Energy -- Next Session
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007