PHYSSunday, 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
Organizers:Patrick H. Vaccaro
Kenneth B. Wiberg
Organizer, Presiding:T. Daniel Crawford
8:00 AMFrom cosmic chirality to molecular structure and behavior: Lord Kelvin's legacy
Laurence D. Barron
8:40 AMFirst principles simulations of vibronic structure in Circular-Dichroism spectra
Marcel Nooijen
9:20 AMResonance vibrational raman optical activity within time-dependent density functional theory
Lasse Jensen, George C. Schatz
9:40 AMInduced VCD analyzed in terms of molecular orbital contributions
Valentin-Paul Nicu, Johannes Neugebauer, Jochen Autschbach, Evert Jan Baerends
10:00 AMIntermission
10:20 AMModeling solvent effects on chiroptical properties
Kenneth Ruud
11:00 AMContributions from mechanical and electrical anharmonicities to NIR VCD spectra
Sergio Abbate, Giovanna Longhi, Roberto Gangemi, Fabrizio Gangemi
11:20 AMCalculation 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