Applying Molecular and Materials Modeling

  • Phillip R. Westmoreland
  • Peter A. Kollman
  • Anne M. Chaka
  • Peter T. Cummings
  • Keiji Morokuma
  • Matthew Neurock
  • Ellen B. Stechel
  • Priya Vashishta

Table of contents

  1. Front Matter
    Pages N3-xxiv
  2. Phillip R. Westmoreland
    Pages 1-8
  3. Peter A. Kollman
    Pages 49-53
  4. Anne M. Chaka
    Pages 55-69
  5. Matthew Neurock
    Pages 107-147
  6. Phillip R. Westmoreland, Peter A. Kollman
    Pages 161-212
  7. Phillip R. Westmoreland
    Pages 213-224
  8. Back Matter
    Pages 225-573

About this book


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.


catalysis chemistry graphics modeling pharmaceutical simulation

Authors and affiliations

  • Phillip R. Westmoreland
    • 1
  • Peter A. Kollman
    • 2
  • Anne M. Chaka
    • 3
  • Peter T. Cummings
    • 4
  • Keiji Morokuma
    • 5
  • Matthew Neurock
    • 6
  • Ellen B. Stechel
    • 7
  • Priya Vashishta
    • 8
  1. 1.University of Massachusetts AmherstAmherstUSA
  2. 2.University of California San FranciscoSan FranciscoUSA
  3. 3.National Institute of Standards and TechnologyGaithersburgUSA
  4. 4.University of Tennessee KnoxvilleKnoxvilleUSA
  5. 5.Emory UniversityAtlantaUSA
  6. 6.University of VirginiaCharlottesvilleUSA
  7. 7.Ford Motor CompanyDearbornUSA
  8. 8.Louisiana State UniversityBaton RougeUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media B.V. 2002
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-90-481-6134-8
  • Online ISBN 978-94-017-0765-7
  • Buy this book on publisher's site