Theoretical Chemistry for Experimental Chemists

Pragmatics and Fundamentals

Inbunden, Engelska, 2020

1 589 kr

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Beskrivning

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.

Produktinformation

Utgivningsdatum:2020-08-29
Mått:155 x 235 x 17 mm
Vikt:477 g
Format:Inbunden
Språk:Engelska
Antal sidor:194
Upplaga:20001
Förlag:Springer Verlag, Singapore
ISBN:9789811571930

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Mer om författaren

Kazuyoshi Tanaka, Senior Research Fellow (Emeritus Professor of Kyoto University)

Innehållsförteckning

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