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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.
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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