Applying Molecular and Materials Modeling

✍ Scribed by Phillip R. Westmoreland, Peter A. Kollman, Anne M. Chaka, Peter T. Cummings, Keiji Morokuma, Matthew Neurock, Ellen B. Stechel, Priya Vashishta (auth.)

• Publisher: Springer Netherlands
• Year: 2002
• Tongue: English
• Leaves: 596
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages N3-xxiv
Introduction....Pages 1-8
Science: Electronic Structure, Thermochemistry and Kinetics....Pages 9-22
Science: Molecular Simulations and Mesoscale Methods....Pages 23-47
Science: Information Technologies....Pages 49-53
Applications: The Chemical Industry....Pages 55-69
Applications: Pharmaceuticals and Life Sciences....Pages 71-81
Applications: Physical and Electronic Materials....Pages 83-106
Applications: Catalysis....Pages 107-147
Infrastructure Issues for Applying Molecularly Based Modeling....Pages 149-159
International Comparison....Pages 161-212
Summary and Vision....Pages 213-224
Back Matter....Pages 225-573

✦ Subjects

Computer Applications in Chemistry; Industrial Chemistry/Chemical Engineering; Inorganic Chemistry; Pharmacy