Session: Integrating Diverse Computational Approaches to Complex Problem Solving


COMP		Wednesday, March 26, 2003

8:00 AM-12:00 PM Convention Center -- Room 267,Oral
Integrating Diverse Computational Approaches to Complex Problem Solving
Materials and Diverse Approaches
Presiding:	Ann E. Mattsson
Organizers:	Angela K. Wilson Anne M. Chaka
8:00 AM	277	On surfaces and nanostructures: Undercoordination controlling the chemistry Talat S. Rahman
8:40 AM	278	Global optimization and achieving equilibrium in finite temperature simulations Kenneth D. Jordan
9:20 AM	279	Methanol chemistry on platinum surfaces: A first-principles analysis Manos Mavrikakis, Jeff Greeley
10:00 AM		Intermission
10:20 AM	280	Computational approaches to modeling interactions of Hg with organic compounds Janice A. Steckel, Anthony V. Cugini
11:00 AM	281	Confined water dynamics at different length scales Kevin Leung, Alenka Luzar, Dusan Bratko
11:40 AM	282	Quantum chemical estimation of effective local dielectric constants in crystal surroundings Wibke Sudholt, Kim K. Baldridge, J. Andrew McCammon

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