Applying Molecular and Materials Modeling

1. Introduction.- 2. Science: Electronic Structure, Thermochemistry and Kinetics.- 3. Science: Molecular Simulations and Mesoscale Methods.- 4. Science: Information Technologies.- 5. Applications: The Chemical Industry.- 6. Applications: Pharmaceuticals and Life Sciences.- 7. Applications: Physical and Electronic Materials.- 8. Applications: Catalysis.- 9. Infrastructure Issues for Applying Molecularly Based Modeling.- 10. International Comparison.- 11. Summary and Vision.- Appendices.- A. Biographical Sketches of Panel Members and other Traveling-Team Members.- B.1. Site Reports—Europe.- Air Liquide.- BASF AG.- Bayer AG.- Belgium: University of Antwerp, Janssen Pharmaceutica, Solvay.- BG Technology Ltd. (now Advantica Technologies Ltd.).- Center for Atomic-Scale Materials Physics (CAMP Denmark).- Centre Européen de Calcul Atomique et Moléculaire (CECAM).- Centre National de la Recherche Scientifique (CNRS).- Daresbury Laboratory.- Degussa-Hüls AG (now Degussa).- DSM Research.- EniChem S.p.A.- EniTecnologie SpA.- GdR 12090 Project.- Glaxo Wellcome plc (now GlaxoSmithKline).- Hoffmann-La Roche Ltd..- Novartis Pharmaceuticals AG.- IBM Zürich Research Laboratory.- Institut Français du Pétrole (IFP).- The Netherlands, including TU Eindhoven, Royal Dutch Shell, Philips.- Rhône-Poulenc Industrialisation SA (now Rhodia).- Royal Society of Chemistry Molecular Modeling Group.- SmithKline Beecham Pharmaceuticals (now GlaxoSmithKline).- TotalFina (now TotalFinaElf).- Unilever.- B.2. Site Reports—Japan.- Asahi Chemical Industry Co., Ltd..- “The Doi Project” Nagoya University.- Eisai Co. Ltd. Tsukuba Research Laboratories.- Fujitsu Ltd. and Fujitsu Laboratories.- Institute for Molecular Science (IMS).- Institute for Solid State Physics (ISSP).- Japanese governmentorganizations funding molecular and material modeling.- Joint Research Center for Atom Technology (JRCAT).- Angstrom Technology Partnership (ATP).- National Institute for Advanced Interdisciplinary Research (NAIR).- Tsukuba Advanced Computing Center (TACC).- Mitsubishi Chemicals, Yokohama Research Center.- NEC Tsukuba Laboratories.- Nagoya University.- RIKEN—The Institute of Physical and Chemical Research.- Taisho Pharmaceutical Co., Ltd..- Takeda Chemical Industries Ltd..- Toshiba Corporation, Research & Development Center.- Toyota Central Research & Development Laboratories, Inc..- Short reports from other Japanese companies.- Fuji Photo Film Co., Ltd..- Japan Polyolefms, Ltd. (Showa Denko K.K.).- JSR Corporation.- Mitsui Chemicals.- Nippon Zeon Co., Ltd..- Sumitomo Chemical Co., Ltd..- UBE Industries, LTD..- B.3. Site Reports—United States.- 3M, Inc..- Air Products and Chemicals, Inc..- BP p.l.c. (Amoco).- CambridgeSoft.com.- Chevron Corporation.- The Dow Chemical Company.- Dow-Corning Corporation.- DuPont Pharmaceuticals (now part of Bristol-Myers Squibb).- E. I. du Pont de Nemours and Company.- Eastman Chemical Company.- Ford Motor Company.- General Electric Corporation.- HRL Laboratories, LLC.- Louisiana State University.- Lucent Technology / Bell Laboratories.- Marathon Oil Company.- Merck & Co., Inc..- Molecular Simulations, Inc. (MSI; now Accelrys).- Motorola, Inc..- National Institute of Standards and Technology (NIST).- Owens Corning, Inc..- Pharmacopeia, Inc..- Phillips Petroleum Company/Chevron Phillips Chemical Company.- Rohm and Haas Company.- Sandia National Laboratories.- Solutia Inc..- University of Minnesota Supercomputing Institute.- C. Observations on Funding Estimates for Molecular Modeling.- D. Glossary.- E. Index of Companies.