COMPWednesday, 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 277On surfaces and nanostructures: Undercoordination controlling the chemistry
Talat S. Rahman
8:40 AM 278Global optimization and achieving equilibrium in finite temperature simulations
Kenneth D. Jordan
9:20 AM 279Methanol chemistry on platinum surfaces: A first-principles analysis
Manos Mavrikakis, Jeff Greeley
10:00 AM Intermission
10:20 AM 280Computational approaches to modeling interactions of Hg with organic compounds
Janice A. Steckel, Anthony V. Cugini
11:00 AM 281Confined water dynamics at different length scales
Kevin Leung, Alenka Luzar, Dusan Bratko
11:40 AM 282Quantum chemical estimation of effective local dielectric constants in crystal surroundings
Wibke Sudholt, Kim K. Baldridge, J. Andrew McCammon

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The 225th ACS National Meeting, New Orleans, LA, March 23-27, 2003