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Molecular Materials with Specific Interactions - Modeling and Design

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Kurzbeschreibung

"Molecular Materials with Specific Interactions: Modeling and Design" has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
One of the first requirements to initiate the molecular modeling of molecular materials is an accurate and realistic description of the electronic structure, intermolecular interactions and chemical reactions at microscopic and macroscopic scale. Therefore the first four chapters contain an extensive introduction into the latest theories of intermolecular interactions, functional density techniques, microscopic and mezoscopic modeling techniques as well as first-principle molecular dynamics.
In the following chapters, techniques bridging microscopic and mezoscopic modeling scales are presented. The authors then illustrate various successful applications of molecular design of new materials, drugs, biocatalysts, etc. before presenting challenging topics in molecular materials design.

Details
Schlagworte

Titel: Molecular Materials with Specific Interactions - Modeling and Design
Autoren/Herausgeber: W. Andrzej Sokalski (Hrsg.)
Aus der Reihe: Challenges and Advances in Computational Chemistry and Physics
Ausgabe: Softcover reprint of hardcover 1st ed. 2007

ISBN/EAN: 9789048173532

Seitenzahl: 597
Format: 22,9 x 15,2 cm
Produktform: Taschenbuch/Softcover
Gewicht: 906 g
Sprache: Englisch

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