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Molecular Materials with Specific Interactions - Modeling and Design
Paperback
Series: Challenges and Advances in Computational Chemistry and Physi, Book 4
Technology & EngineeringChemistry
ISBN13: 9789048173532
Publisher: Springer Nature
Published: Nov 11 2010
Pages: 597
Weight: 1.77
Height: 1.23 Width: 6.00 Depth: 9.00
Language: English
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.
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