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International Comparative Study on Applying Molecular and Materials Modeling

The final report is available in Adobe Acrobat format: mm_final.pdf (~3.5 Mb)

Traveling panelists (see additional information)

Phillip R. Westmoreland Phillip R. Westmoreland, Department of Chemical Engineering, University of Massachusetts Amherst (Panel Chair) Measurement and quantum modeling of elementary-reaction kinetics in flames, PECVD plasmas, polymer decomposition, and homogeneous catalysis; founding chair of AIChE Computational Molecular Science and Engineering Forum; co-chair of 1998 and 2001 AIChE Topical Conference and FOMMS 2000
Peter A. Kollman Peter A. Kollman (1944-2001), Department of Pharmaceutical Chemistry, University of California San Francisco (Panel Vice-Chair) Computational approaches to understand structure, energies and reactions of organic and biochemical molecules; developer of the AMBER force fields; member of UCSF Molecular Design Institute
Anne M. Chaka Anne M. Chaka, Lubrizol during the study; now Group Leader for Computational Chemistry at NIST Industrial chlorination, catalysis, automotive lubricant additives using computational chemistry; Max-Planck-Society Fellowship, 1999-2000 (Fritz-Haber-Institut (FHI) with Matthias Scheffler)
Peter T. Cummings Peter Cummings, Department of Chemical Engineering, University of Tennessee, and Chemical Technology Division, Oak Ridge National Laboratory Molecular simulations for phase equilibrium and rheological properties; parallel supercomputing; co-chair of 1998 AIChE Topical Conference and FOMMS 2000; will be in Tarragona Spain or Melbourne Australia through the summer
Keiji Morokuma Keiji Morokuma, Department of Chemistry, Emory University Computational quantum chemistry and layered QC/molecular mechanics for small molecules to solvated homogeneous catalysts; parallel supercomputing; former head of Theoretical Chemistry at the Institute of Molecular Science in Okazaki Japan; director of the Cherry L. Emerson Center for Scientific Computation
Matthew Neurock Matt Neurock, Department of Chemical Engineering, University of Virginia Density functional theory and molecular simulations for heterogeneous catalysis
Ellen Stechel Ellen B. Stechel, Manager, Chemistry Department (during the study), Ford Motor Company Computational materials chemistry and physics, high-performance parallel computing; ceramics, ferroelectrics, carbon, semiconductors; formerly at Sandia National Laboratories, Albuquerque; former chair of ACS Division of Physical Chemistry; Senior Editor of the Journal of Physical Chemistry; Secretary-General Elect, ACS Materials Chemistry Secretariat; and a coordinator of the Computational Materials Sciences Network.
Priya Vashishta Priya Vashishta, Department of Physics and Astronomy and Department of Computer Science, Louisiana State University (aided by Rajiv K. Kalia and Aiichiro Nakano, all of the Concurrent Computing Laboratory for Materials Simulations) Computational material physics; development and use of algorithms for very-large-scale simulations; mechanical behavior of glasses, ceramics, & nanophase composites; previously at Argonne National Laboratory

Other traveling team members (see additional information)

Sharon C. Glotzer Sharon C. Glotzer, National Institute of Standards and Technology during the study; now Associate Professor of Chemical Engineering, Materials Science and Engineering, and Physics, University of Michigan Computational materials physics; Pattern formation, kinetics of phase transitions, glasses, MD simulations, parallel computing; Director, NIST Center for Theoretical and Computational Materials Science; 1999 Presidential Early Career Award for Scientists and Engineers
Karl K. Irikura Karl K. Irikura, National Institute of Standards and Technology (European sites only) Methods and validation for quantitative thermochemistry; computational spectroscopy; databasing including the NIST Webbook; co-editor of Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics (1998)
Randall S. Jones Randall S. Jones, Loyola University (Japanese sites only) Electronic structure of matter; metal insulator transitions; chemical physics; author of Classical Mechanics Simulations - Consortium for Upper-Level Physics Software, (Wiley, 1995).
Raul Miranda Raul Miranda, University of Louisville (representing the National Science Foundation at the time of the study) Heterogeneous catalysis; materials synthesis and characterization; molecular process simulation; former Program Director, NSF Engineering Division, Chemical and Transport Systems, "Kinetics, Catalysis, and Molecular Processes Program"; presently U.S. Department of Energy
Anna Tsao Anna Tsao, Center for Computing Sciences, Institute for Defense Analyses (European trips only) Scalable, architecture-aware numerical linear algebra algorithm design, particularly for large-scale eigenvalue problems; research staff member at Center for Computing Sciences, Institute for Defense Analyses; former DARPA Program Manager, Applied and Computational Mathematics

Consulting participant

Michael L. Klein Michael L. Klein, Department of Chemistry, University of Pennsylvania Molecular simulations including hybrid QM/MD methods, modeling of materials including biomolecules and solutions; Director, Laboratory for Research on the Structure of Matter; NRC of Canada, 1968-87; Rahman Prize for Computational Physics, 1999

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