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- Autorius: Kazuyoshi Tanaka
- Leidėjas: Springer
- ISBN-10: 9811571937
- ISBN-13: 9789811571930
- Formatas: 15.6 x 23.4 x 1.3 cm, kieti viršeliai
- Kalba: Anglų
Theoretical Chemistry for Experimental Chemists (el. knyga) (skaityta knyga) | knygos.lt
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Aprašymas
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
- Autorius: Kazuyoshi Tanaka
- Leidėjas: Springer
- ISBN-10: 9811571937
- ISBN-13: 9789811571930
- Formatas: 15.6 x 23.4 x 1.3 cm, kieti viršeliai
- Kalba: Anglų
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
Atsiliepimai