| INOR | Wednesday, March 28, 2007 | ||
1:30 PM-5:30 PM McCormick Place Lakeside -- Room E253B, Level 2, Oral | |||
Theoretical and Computational Chemistry | |||
| Sponsored by: | INOR | ||
| Organizer: | Debbie C Crans | ||
| Presiding: | Aurora Clark | ||
| 1:30 PM | 1178 | Tight binding-configuration interaction (TBCI): A non-iterative method to incorporate charges into tight binding Mark A. Iron, Grazyna Staszewska, Nathan E. Schultz, Thomas J. Preston, Donald G. Truhlar | |
| 1:50 PM | 1179 | Understanding nonplanarity in metallabenzenes Jun Zhu, Guochen Jia, Zhenyang Lin | |
| 2:10 PM | 1180 | Extreme "inner polarization" effects in high-oxidation state 2nd-row compounds: The d orbitals strike back Jan ML. Martin | |
| 2:30 PM | 1181 | Theoretical investigation of feeble transition metal - arene interactions in the ArMMAr (M = Cr, Co, Fe; Ar = terphenyl) species bearing bulky aryl ligands: Direct impact on the structural trends in the CMMC cores Marcin Brynda, Andrew D. Sutton, Philip P. Power, Giovanni La Macchia, Laura Gagliardi | |
| 2:50 PM | 1182 | Bader's analysis of transition state complexes in C-H bond activation chemistry Benjamin A. Vastine, Michael B. Hall | |
| 3:10 PM | 1183 | Pt(II) metal complex uptake by PAMAM dendrimers: A computational study Francisco Tarazona-Vasquez, Perla B. Balbuena | |
| 3:30 PM | 1184 | Theoretical investigation of methanol oxidation to formaldehyde on isolated vanadate species supported on silica Alexis T. Bell, Anthony Goodrow | |
| 3:50 PM | 1185 | Spin acceleration of oxidative dehydrogenation of propane on supported vanadium oxide catalysts S. A. Zygmunt, J. W. Friedhoff, Paul C Redfern, Peter Zapol, Michael Sternberg, S. P. Adiga, L. A. Curtiss | |
| 4:10 PM | 1186 | Computational search for paramagnetic NMR parameters in transition metal complexes Randolf Kohn | |
| 4:30 PM | 1187 | More QR-SCMEH-MO calculations on diatomic transition metals "f" orbital systems- U2 and Nd2 molecules Edward A. Boudreaux Sr., Eric,C Baxter | |
| 4:50 PM | 1188 | UO22+ hydration by DFT and MD simulation: Investigating the chemistry behind the success and failure of differing interatomic potentials Aurora Clark | |
| 5:10 PM | 1189 | Ab initio calculations on systems relevant for the chemistry of the atmosphere Marzio Rosi, Giulia de Petris, Anna Troiani | |
Theoretical and Computational Chemistry -- Next Session
Symposium Grid -- Division of Inorganic Chemistry -- Session Listing
The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007