Applying Molecular and Materials Modeling | ISBN 9789048161348

Applying Molecular and Materials Modeling

herausgegeben von Phillip R. Westmoreland und weiteren
Mitwirkende
Herausgegeben vonPhillip R. Westmoreland
Herausgegeben vonPeter A. Kollman
Herausgegeben vonAnne M. Chaka
Herausgegeben vonPeter T. Cummings
Herausgegeben vonKeiji Morokuma
Herausgegeben vonMatthew Neurock
Herausgegeben vonEllen B. Stechel
Herausgegeben vonPriya Vashishta
Buchcover Applying Molecular and Materials Modeling  | EAN 9789048161348 | ISBN 90-481-6134-7 | ISBN 978-90-481-6134-8

Applying Molecular and Materials Modeling

herausgegeben von Phillip R. Westmoreland und weiteren
Mitwirkende
Herausgegeben vonPhillip R. Westmoreland
Herausgegeben vonPeter A. Kollman
Herausgegeben vonAnne M. Chaka
Herausgegeben vonPeter T. Cummings
Herausgegeben vonKeiji Morokuma
Herausgegeben vonMatthew Neurock
Herausgegeben vonEllen B. Stechel
Herausgegeben vonPriya Vashishta

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.