Fragmentation: Toward Accurate Calculations on Complex Molecular Systems - Hardcover

Hardcover

ISBN 10: 1119129249 ISBN 13: 9781119129240

Verlag: Wiley, 2017

Inhaltsangabe

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.

Über diesen Titel

Über die Autorin bzw. den Autor

Edited by
MARK S. GORDON, Department of Chemistry, Iowa State University, Ames, USA

Von der hinteren Coverseite

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.

Aus dem Klappentext

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.

Details zur Ausgabe

• Verlag: Wiley
• Erscheinungsdatum: 2017
• Sprache: Englisch
• ISBN 10: 1119129249
• ISBN 13: 9781119129240
• Einband: Gebundene Ausgabe
• Auflage: 1
• Anzahl der Seiten: 384
• Herausgeber: Gordon Mark S.
• Kontakt zum Hersteller: Wiley-VCH GmbH; product_safety@wiley.com; ; Boschstrasse 12; Weinheim; 69469; Deutschland