COMPMonday, 29 August 2005

1:10 PM-5:20 PM Washington DC Convention Center -- 152A, Oral
General Oral -- Quantum Chemistry
Organizer:Jeffry D. Madura
1:10 PMCalculations to determine the experimental conformation of a cyclic insect pheromone using a novel multi-faceted ab initio approach
Frank A. Momany, Robert J. Bartelt, Wayne B. Bosma
1:30 PMInvestigations of light harvesting complexes
Ian R. Gould
1:50 PMSubstituent effects on hydrogen bonding in Watson-Crick base pairs
A. Patrícia Bento
2:10 PMCoupled cluster methods including non-iterative approximate quadruple excitation corrections: A new alternative for thermochemistry
Yannick J. Bomble, John F. Stanton, Mihály Kállay, Juergen Gauss
2:30 PMIntermission
2:40 PMEfficient SCF method for large systems of weakly interacting components
Rustam Z. Khaliullin, Alexis T. Bell, Martin Head-Gordon
3:00 PMElectronic structure of "difficult" systems: Quantum Monte Carlo estimates of transition metal IP and EA
John AW. Harkless, Ainsley Anthony Gibson, Gordon Taylor
3:20 PMCharge-transfer effects and counterions in electroactive polymers
Nicholas E. Miller, Damian Scherlis, Nicola Marzari
3:40 PMHydronium on Pt (111) surface and their roles in O2 reduction
Liang Qi, Joshua Fujiwara, Ju Li
4:00 PMIntermission
4:20 PMMechanism of the Rh(I)-catalyzed asymmetric hydrogenation of unprotected enamines: A density functional theory study
Yi-Lei Zhao, K. N. Houk, Thorsten Rosner
4:40 PMMechanistic explorations of the vinylcyclobutane-cyclohexene and sceptrin-ageliferin rearrangements using density functional theory
Brian H. Northrop, K. N. Houk
5:00 PMRational design of organocatalysts using quantum mechanical calculations: Towards new catalytic proline derivatives for the diastereoselective intermolecular aldol and Mannich reactions
Paul Ha-Yeon Cheong, K. N. Houk, Carlos F. Barbas III, Rajeswari Thayumanavan

Previous Session -- General Oral -- Quantum Chemistry

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005