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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Edited by Mark S. Gordon
Format: Hardback
Publisher: John Wiley & Sons Inc, New York, United States
Published: 6th Oct 2017
Dimensions: w 175mm h 246mm d 23mm
Weight: 885g
ISBN-10: 1119129249
ISBN-13: 9781119129240
Barcode No: 9781119129240
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Synopsis
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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