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Theoretical Chemistry for Experimental Chemists = Pragmatics and Fundamentals /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Theoretical Chemistry for Experimental Chemists/ by Kazuyoshi Tanaka.
其他題名:	Pragmatics and Fundamentals /
作者:	Tanaka, Kazuyoshi.
面頁冊數:	IX, 194 p. 176 illus., 142 illus. in color.online resource. :
Contained By:	Springer Nature eBook
標題:	Physical Chemistry. -
電子資源:	https://doi.org/10.1007/978-981-15-7195-4
ISBN:	9789811571954

Theoretical Chemistry for Experimental Chemists = Pragmatics and Fundamentals /
Tanaka, Kazuyoshi.

Theoretical Chemistry for Experimental ChemistsPragmatics and Fundamentals /[electronic resource] :by Kazuyoshi Tanaka. - 1st ed. 2020. - IX, 194 p. 176 illus., 142 illus. in color.online resource.

1. Introduction -- 2. Actual Potentials of Theoretical Chemistry: What Can Be Obtained -- 2-1 Molecular Structure -- 2-2 Chemical Bonds -- 2-3 Electronic Structures -- 2-4 Electronic Properties -- 2-5 Optical Properties -- 2-6 Mechanical Properties -- 2-7 Chemical Reaction -- 2-8 Molecular Design -- 3. Fundamentals of the Analysis Tools -- 3-1 Molecular Orbital Calculations -- 3-2 Density Functional Theory (DFT) Calculations -- 3-3 ONIOM Calculations -- 3-4 Crystal Orbital Calculations -- 3-5 Molecular Mechanics and Molecular Dynamics Calculations -- 3-6 Hints for Selection of Appropriate Calculation Methods -- 4. Toward More Sophisticated (Further) Problems -- 4-1 General Nanoscience -- 4-2 Electrochemistry -- 4-3 Catalytic Chemistry -- 4-4 Biological Themes.

This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.

ISBN: 9789811571954

Standard No.: 10.1007/978-981-15-7195-4doiSubjects--Topical Terms:

668972
Physical Chemistry.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

Theoretical Chemistry for Experimental Chemists = Pragmatics and Fundamentals /
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