Theoretical Chemistry for Experimental Chemists : Pragmatics and Fundamentals /: Pragmatics and Fundamentals. ([2020])

• Record Type: Book
• Further Information: Note: Kazuyoshi Tanaka.
• Authors: Tanaka, Kazuyoshi
• 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.
• Publisher Details: Singapore : Springer Singapore Pte. Limited
• Publication Date: 2020
• Extent: 1 online resource
• Subjects: 541/.2; Chemistry, Physical and theoretical; Cheminformatics; Nanochemistry; Catalysis; Theoretical and Computational Chemistry; Computer Applications in Chemistry; Nanochemistry; Physical Chemistry; Catalysis; Electronic books
• Languages: English
• ISBNs: 9789811571954; 9811571953
• Related ISBNs: 9811571937; 9789811571930
• Notes: Note: Includes bibliographical references.; Note: Description based on online resource; title from digital title page (viewed on October 07, 2020).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.