http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
Theoretical chemistry for experimental chemists
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.
Theoretical Chemistry for Experimental Chemists : Pragmatics and Fundamentals
Singapore : Springer Singapore Pte. Limited,c2020