| PHYS | Sunday, March 25, 2007 | ||
8:00 AM-12:00 PM McCormick Place South -- Room S401A, Level 4, Oral | |||
Implications and Applications of Chirality in Physical Chemistry | |||
| Theory and Computation of Chiroptical Properties | |||
| Sponsored by: | PHYS | ||
| Organizers: | Patrick H. Vaccaro Kenneth B. Wiberg | ||
| Organizer, Presiding: | T. Daniel Crawford | ||
| 8:00 AM | 9 | From cosmic chirality to molecular structure and behavior: Lord Kelvin's legacy Laurence D. Barron | |
| 8:40 AM | 10 | First principles simulations of vibronic structure in Circular-Dichroism spectra Marcel Nooijen | |
| 9:20 AM | 11 | Resonance vibrational raman optical activity within time-dependent density functional theory Lasse Jensen, George C. Schatz | |
| 9:40 AM | 12 | Induced VCD analyzed in terms of molecular orbital contributions Valentin-Paul Nicu, Johannes Neugebauer, Jochen Autschbach, Evert Jan Baerends | |
| 10:00 AM | Intermission | ||
| 10:20 AM | 13 | Modeling solvent effects on chiroptical properties Kenneth Ruud | |
| 11:00 AM | 14 | Contributions from mechanical and electrical anharmonicities to NIR VCD spectra Sergio Abbate, Giovanna Longhi, Roberto Gangemi, Fabrizio Gangemi | |
| 11:20 AM | 15 | Calculation of molecular chiroptical properties using density functional theory James R. Cheeseman | |
Implications and Applications of Chirality in Physical Chemistry -- Next Session
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007