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题名/责任者:

Chemical synergies : from the lab to in silico modelling / edited by Nuno A.G. Bandeira and Bartosz Tylkowski.

出版发行项:

Berlin ; Boston : De Gruyter, [2018]

ISBN:

9783110481358

ISBN:

3110481359

载体形态项:

xiv, 310 pages : many illustrations (chiefly color) ; 25 cm

附加个人名称:

Bandeira, Nuno A.G., editor.

附加个人名称:

Tylkowski, Bartosz, editor.

论题主题:

Chemistry, Physical and theoretical.

中图法分类号:

O64

书目附注:

Includes bibliographical references and index.

摘要附注:

This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter.

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