Reference Work 2017

Handbook of Computational Chemistry

ISBN: 978-3-319-27281-8 (Print) 978-3-319-27282-5 (Online)

Table of contents (58 entries)

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  1. Front Matter

    Pages i-xxvi

  2. Theory and Methodology

    1. Front Matter

      Pages 1-1

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      Pages 3-19

      Computational Chemistry: From the Hydrogen Molecule to Nanostructures

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      Pages 21-67

      Molecular Mechanics: Principles, History, and Current Status

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      Pages 69-121

      The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics

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      Pages 123-171

      Remarks on Wave Function Theory and Methods

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      Pages 173-223

      Adiabatic, Born-Oppenheimer, and Non-adiabatic Approaches

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      Pages 225-267

      Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists

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      Pages 269-294

      Introduction to Response Theory

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      Pages 295-335

      Intermolecular Interactions

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      Pages 337-396

      Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”

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      Pages 397-419

      Statistical Mechanics of Force-Induced Transitions of Biopolymers

  3. Applications of Computational Methods to Model Systems

    1. Front Matter

      Pages 421-421

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      Pages 423-496

      Molecular Structure and Vibrational Spectra

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      Pages 497-592

      Molecular Electric, Magnetic, and Optical Properties

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      Pages 593-619

      Weak Intermolecular Interactions: A Supermolecular Approach

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      Pages 621-637

      Chemical Reactions: Thermochemical Calculations

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      Pages 639-725

      Calculation of Excited States: Molecular Photophysics and Photochemistry on Display

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      Pages 727-739

      Solvent Effects in Quantum Chemistry

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      Pages 741-794

      Solvent Effects on Molecular Electric Properties

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      Pages 795-860

      Auxiliary Density Functional Theory: From Molecules to Nanostructures

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      Pages 861-883

      Guide to Programs for Nonrelativistic Quantum Chemistry Calculations

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      Pages 885-926

      Relativistic Methods in Computational Quantum Chemistry

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