PHYSThursday, 1 September 2005

1:20 PM-4:40 PM Washington DC Convention Center -- 143A, Oral
Computational Exploration of Energy Landscapes: Challenges and Solutions
Advances in Methodology
Organizers:C. David Sherrill
Anna I. Krylov
Presiding:Angela K. Wilson
1:20 PMLandscapes in elementary F + diatom and triatom reactions: Potential surfaces and state-resolved experiments
David J. Nesbitt, Michael P. Deskevich, Alex Zolot, Michael Ziemkiewicz
2:00 PMMulticentered integrated QM:QM methods for weakly bound clusters: An efficient and accurate 2-body:n-body treatment of H-bonding and π interactions
Gregory S. Tschumper
2:40 PMTowards chemical accuracy for non-equilibrium structures of molecules
Laimutis Bytautas, Klaus Ruedenberg, Takeshi Nagata, Mark S. Gordon
3:00 PMParallelization of the coupled-perturbed CASSCF equations and their use in evaluating multi-reference derivative quantities
Timothy J. Dudley, Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon
3:20 PMIntermission
3:40 PMQM/MM Computations of molecular oscillations in heme proteins
Marek Freindorf, Thomas R. Furlani, Jing Kong
4:00 PMPotential energy surfaces via an integral direct multi-reference singles and doubles configuration interaction method
Andrew B. Szilva, Emily A. Carter
4:20 PMMolecular dynamics using ab initio potential-energy surfaces generated from a neural network/trajectory method
Dany I. Doughan, Lionel M. Raff, Mark G. Rockley

Previous Session -- Computational Exploration of Energy Landscapes: Challenges and Solutions

Symposium Grid -- Division of Physical Chemistry -- Session Listing

Symposium Grid -- Biotech -- Session Listing

Symposium Grid -- Energy -- Session Listing

Symposium Grid -- Green Chemistry/Pollutants/Sustainability -- Session Listing

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