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Full Description
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions.
With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
Contents
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.
