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 additionalinformation)

Phillip R. Westmoreland Phillip R.Westmoreland, Department of Chemical Engineering, University ofMassachusetts Amherst (Panel Chair) Measurement and quantummodeling of elementary-reaction kinetics in flames, PECVD plasmas, polymerdecomposition, and homogeneous catalysis; founding chair of AIChE Computational Molecular Science andEngineering Forum; co-chair of 1998 and 2001 AIChE Topical Conference and FOMMS 2000
Peter A. KollmanPeter 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 biochemicalmolecules; developer of the AMBER forcefields; member of UCSF Molecular Design Institute
Anne M. ChakaAnne M. Chaka, Lubrizol during the study; now Group Leader for Computational Chemistry at NISTIndustrial chlorination,catalysis, automotive lubricant additives using computational chemistry;Max-Planck-Society Fellowship, 1999-2000(Fritz-Haber-Institut (FHI) with MatthiasScheffler)
Peter T. CummingsPeterCummings, Department of Chemical Engineering, University of Tennessee, and ChemicalTechnology Division, Oak Ridge National LaboratoryMolecular simulations for phase equilibrium and rheologicalproperties; parallelsupercomputing; co-chair of 1998 AIChE Topical Conferenceand FOMMS 2000; will be in Tarragona Spain or Melbourne Australia through the summer
Keiji Morokuma KeijiMorokuma, Department of Chemistry, Emory UniversityComputational quantum chemistry and layered QC/molecular mechanics forsmall molecules to solvated homogeneous catalysts; parallel supercomputing;former head of Theoretical Chemistry at the Institute of Molecular Science in OkazakiJapan; director of the Cherry L.Emerson Center for Scientific Computation
Matthew Neurock MattNeurock, Department of Chemical Engineering, University ofVirginia Density functional theory and molecular simulations forheterogeneous catalysis
Ellen Stechel EllenB. Stechel, Manager, Chemistry Department (during the study), FordMotor 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 theJournal of Physical Chemistry; Secretary-General Elect, ACSMaterials Chemistry Secretariat; and a coordinator of the Computational MaterialsSciences Network.
Priya VashishtaPriyaVashishta, Department of Physics and Astronomy and Department ofComputer Science, Louisiana State University (aided by Rajiv K.Kalia and AiichiroNakano, all of the ConcurrentComputing Laboratory for Materials Simulations)Computational material physics; developmentand use of algorithms for very-large-scale simulations; mechanicalbehavior of glasses, ceramics, & nanophase composites; previously at Argonne National Laboratory

Other traveling team members (seeadditionalinformation)

Sharon C. Glotzer Sharon C.Glotzer, National Institute of Standards and Technology during thestudy; now Associate Professor of Chemical Engineering, Materials Scienceand Engineering, and Physics, University of Michigan Computationalmaterials physics; Pattern formation, kinetics of phase transitions,glasses, MD simulations, parallel computing; Director, NIST Center for Theoretical and ComputationalMaterials Science; 1999Presidential Early Career Award for Scientists and Engineers
Karl K. Irikura Karl K.Irikura, National Institute of Standards and Technology (Europeansites only) Methods and validation for quantitativethermochemistry; computational spectroscopy; databasing including the NIST Webbook; co-editor of ComputationalThermochemistry: Prediction and Estimation of MolecularThermodynamics (1998)
Randall S. Jones Randall S. Jones, LoyolaUniversity (Japanese sites only) Electronic structure of matter;metal insulator transitions; chemical physics; author of ClassicalMechanics Simulations - Consortium for Upper-Level PhysicsSoftware, (Wiley, 1995).
Raul Miranda Raul Miranda,University of Louisville (representing the National Science Foundation atthe time of the study) Heterogeneous catalysis; materialssynthesis and characterization; molecular process simulation; formerProgram Director, NSF Engineering Division, Chemical and TransportSystems, "Kinetics, Catalysis, andMolecular Processes Program"; presently U.S. Department of Energy
Anna Tsao AnnaTsao, Center for Computing Sciences, Institute for Defense Analyses(European trips only) Scalable, architecture-aware numericallinear algebra algorithm design, particularly for large-scale eigenvalueproblems; research staff member at Center for Computing Sciences, Institutefor Defense Analyses;former DARPA Program Manager, Applied and Computational Mathematics

Consulting participant

Michael L. Klein Michael L.Klein, Department of Chemistry, University of PennsylvaniaMolecular simulations including hybrid QM/MD methods, modeling ofmaterials including biomolecules and solutions; Director, Laboratory for Research on theStructure of Matter; NRC of Canada, 1968-87; Rahman Prize forComputational Physics, 1999

Information resources