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editor Sokalski W.A. — Challenges and Advances in Computational chemistry and physics 4. Molecular Materials with specific interactions. Modeling and design
editor Sokalski W.A. — Challenges and Advances in Computational chemistry and physics 4. Molecular Materials with specific interactions. Modeling and design

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Название: Challenges and Advances in Computational chemistry and physics 4. Molecular Materials with specific interactions. Modeling and design

Автор: editor Sokalski W.A.

Аннотация:

"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.


Язык: en

Рубрика: Химия/

Статус предметного указателя: Неизвестно

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Год издания: 2007

Количество страниц: 595

Добавлена в каталог: 04.04.2010

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