Fragmentation (eBook)

Toward Accurate Calculations on Complex Molecular Systems

Mark S. Gordon (Herausgeber)

eBook Download: EPUB

2017 | 1. Auflage
376 Seiten
John Wiley & Sons (Verlag)
978-1-119-12926-4 (ISBN)

Infos

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.

Autor

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

Produkt-Details

• Erscheint lt. Verlag: 4.8.2017
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Biologie
• Themenwelt: Naturwissenschaften ► Chemie ► Organische Chemie
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Schlagworte: Bioinformatics & Computational Biology • Bioinformatik • Bioinformatik u. Computersimulationen in der Biowissenschaften • Biowissenschaften • Chemie • Chemistry • Computational Chemistry & Molecular Modeling • Computational Chemistry u. Molecular Modeling • Life Sciences • Materials Science • Materialwissenschaften • Materialwissenschaften / Theorie, Modellierung u. Simulation • Theory, Modeling & Simulation
• ISBN-10: 1-119-12926-5 / 1119129265
• ISBN-13: 978-1-119-12926-4 / 9781119129264