| INOR | Tuesday, 12 September 2006 | ||
8:30 AM-12:40 PM Moscone Center -- Room 307, Oral | |||
Theoretical Inorganic Chemistry | |||
| Organizer: | Dirk V. Deubel | ||
| Presiding: | Mu-Hyun Baik | ||
| 8:30 AM | 528 | Computational studies of structures and reactions of transition metal complexes Keiji Morokuma | |
| 9:00 AM | 529 | A tale of two states: From iron oxo diatomic to cytochrome P450 and other oxidation catalysts Sason Shaik | |
| 9:30 AM | 530 | Modeling metalloenzymes Michael B. Hall | |
| 10:00 AM | 531 | Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from QM/MM molecular dynamics simulations Alessandra Magistrato | |
| 10:30 AM | Intermission | ||
| 10:40 AM | 532 | Computational “guidance” of synthetic and mechanistic chemistry of unsaturated transition metal complexes and radicals Kenneth G. Caulton, Hongjun Fan, Xiaofan Yang, Amy Walstrom, Alexander Verat, Joo-Ho Lee, Benjamin C. Fullmer, Drew Buschhorn, Maren Pink | |
| 11:10 AM | 533 | D0 olefin metathesis catalysts: Recipes for an efficient catalyst from a DFT perspective Odile Eisenstein, Xavier Solans-Monfort, Albert Poater, Jean-Sebastien Filhol, Eric Clot, Christophe Copéret | |
| 11:40 AM | 534 | Ni(0)-promoted C-CN activation and carbocyanation. DFT vs. post Hartree-Fock methods Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki | |
| 12:10 PM | 535 | Density functional study of Pd-catalyzed coupling reactions Walter Thiel | |
Theoretical Inorganic Chemistry -- Next Session
Symposium Grid -- Division of Inorganic Chemistry -- Session Listing
The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006