Toward Accurate Calculations on Complex Molecular Systems
Genre: Science
Original Publish Date: Aug 04, 2017
Product Number: EB00710935
Released: Sep 07, 2017
Business Term: Purchase
ISBN: #9781119129264
Publisher: Wiley
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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: -Fragmentation methods -Embedding methods -Explicitly correlated local electron correlation methods -Fragment molecular orbital method -Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

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