Session: Integrating Diverse Computational Approaches to Complex Problem Solving


COMP		Monday, March 24, 2003

8:00 AM-12:00 PM Convention Center -- Room 267,Oral
Integrating Diverse Computational Approaches to Complex Problem Solving
Kinetics, Dynamics, and Reactivity
Presiding:	Thanh N. Truong
Organizers:	Angela K. Wilson Anne M. Chaka
8:00 AM	60	Coupling detailed kinetics and transport in solid oxide fuel cell design Anthony M. Dean, Kevin M. Walters, Huayang Zhu, Robert J. Kee
8:40 AM	61	Hybrid quantum-classical molecular dynamics of hydrogen-transfer reactions in enzymes Sharon Hammes-Schiffer
9:20 AM	62	Chemical kinetics of systems with complex reaction paths: Ensemble-averaged variational transition state theory with multidimensional tunneling Donald G. Truhlar, Jiali Gao, Mireia Garcia-Viloca, Tina Poulsen, Cristobal Alhambra, Jose Corchado, Maria Luz Sanchez
10:00 AM		Intermission
10:20 AM	63	Diffusion Monte Carlo approaches for investigating dynamics and spectroscopy of weakly bound complexes Anne B. McCoy, Benjamin M. Auer
11:00 AM	64	Predicting complex chemical processes: Chemistry, numerics, and software William H. Green Jr.
11:40 AM	65	Automated mechanism generation applied to atmospheric chemistry of volatile organic compounds Shumaila Khan, Qizhi Zhang, Linda J. Broadbelt

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