Theoretical Chemistry for Experimental Chemists: Pragmatics and Fundamentals
Autor Kazuyoshi Tanakaen Limba Engleză Hardback – 29 aug 2020
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Specificații
ISBN-13: 9789811571930
ISBN-10: 9811571937
Ilustrații: IX, 194 p. 176 illus., 142 illus. in color.
Dimensiuni: 155 x 235 mm
Greutate: 0.47 kg
Ediția:1st ed. 2020
Editura: Springer Nature Singapore
Colecția Springer
Locul publicării:Singapore, Singapore
ISBN-10: 9811571937
Ilustrații: IX, 194 p. 176 illus., 142 illus. in color.
Dimensiuni: 155 x 235 mm
Greutate: 0.47 kg
Ediția:1st ed. 2020
Editura: Springer Nature Singapore
Colecția Springer
Locul publicării:Singapore, Singapore
Cuprins
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
Notă biografică
Kazuyoshi Tanaka, Senior Research Fellow (Emeritus Professor of Kyoto University)
Textul de pe ultima copertă
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.
Caracteristici
Includes a wealth of applied examples, making it especially appealing to experimentalists Provides a robust interface between experimentation and theory Highlights possibly unnoticed, practically valuable, and specialized aspects of chemistry for experimental chemists