2/06/2012

Applying Molecular and Materials Modeling Review

Applying Molecular and Materials Modeling
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This book attempts to do two things.
1. Introduce the reader to the science, techniques and applications of atomistic simulations of crystalline and molecular systems.
2. Compare and contrast the quantity and quality of atomistic simulations in different geographies (US, Japan and Europe primarily).
This work succeeds on both counts. There is enough scientific background on the simulation techniques for people in related fields (chemistry, physics, materials science) to understand.
Overall, the text is easy to read, there are many references, all data that can be put into tables/charts has been, and the math is kept to a minimum. There is good coverage of techniques, algorithms, and software codes used in simulations. This book also provides a needed history of atomistic simulations; citing related Nobel Prizes, scientific breakthroughs, major software developments, and important test cases.
This book should not be used as an introduction to doing atomistic modeling though. It is best used as a reference text by people who either do atomistic simulations for a living, or have to rely on its results.

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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.

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