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Theoretical chemistry for experimental chemists : pragmatics and fundamentals /

Bibliographic Details
Main Author: Tanaka, Kazuyoshi (Author)
Corporate Author: ProQuest (Firm)
Format: eBook
Language:English
Published: Singapore : Springer, [2020]
Subjects:
Chemistry, Physical and theoretical.
Cheminformatics.
Nanochemistry.
Catalysis.
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • 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.