Applying Molecular and Materials Modeling by Phillip R. WestmorelandApplying Molecular and Materials Modeling by Phillip R. Westmoreland

Applying Molecular and Materials Modeling

EditorPhillip R. Westmoreland, Peter A. Kollman, Anne M. Chaka

Paperback | December 9, 2010

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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.
Title:Applying Molecular and Materials ModelingFormat:PaperbackDimensions:597 pagesPublished:December 9, 2010Publisher:Springer NetherlandsLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:9048161347

ISBN - 13:9789048161348

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Table of Contents

List of Figures. List of Tables. Executive Summary. 1. Introduction; P.R. Westmoreland. 2. Science: Electronic Structure, Thermochemistry and Kinetics; K. Morokuma. 3. Science: Molecular Simulations and Mesoscale Methods; P.T. Cummings. 4. Science: Information Technologies; P.A. Kollman. 5. Applications: The Chemical Industry; A.M. Chaka. 6. Applications: Pharmaceuticals and Life Sciences; P.A. Kollman. 7. Applications: Physical and Electronic Materials; P. Vashishta. 8. Applications: Catalysis; M. Neurock. 9. Infrastructure Issues of Applying Molecularly Based Modeling; E.B. Stechel. 10. International Comparison; P.R. Westmoreland, P.A. Kollman. 11. Summary and Vision; P.R. Westmoreland. Appendices: A. Biographical Sketches of Panel Members and other Traveling-Team Members. B.1. Site Reports - Europe. B.2. Site Reports - Japan. B.3. Site Reports - United States. C. Observations on Funding Estimates for Molecular Modeling. D. Glossary. E. Index of Companies.