| PHYS | Monday, August 20, 2007 | ||
8:20 AM-11:55 AM BCEC -- 160C, Oral | |||
Computational Electrochemistry for New Energy | |||
| Charge Transfer | |||
| Organizers: | Michel Dupuis Donald G. Truhlar | ||
| Presiding: | Kevin M. Rosso | ||
| 8:20 AM | 119 | Getting insight into the electrochemical environment from computational models Francesc Illas | |
| 9:00 AM | 120 | Molecular-level modeling of proton transport in polymer electrolyte membranes: Transfer, hydration, and diffusion Stephen J. Paddison | |
| 9:40 AM | 121 | Using constrained DFT to study electron transfer Qin Wu, Troy Van Voorhis | |
| 10:00 AM | Intermission | ||
| 10:15 AM | 122 | Mechanistic analysis of electron transfer at film–modified metal electrodes and computation of associated electronic structure and energtics Marshall D. Newton | |
| 10:55 AM | 123 | Charge transfer across metal oxide interfaces Sebastien Kerisit, Kevin M. Rosso, Michel Dupuis, N. Aaron Deskins | |
| 11:35 AM | 124 | QM/MM calculation of electron transfer process: Fractional number of electrons approach Xiancheng Zeng, Hao Hu, Weitao Yang | |
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Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007