Chemistry by Computer: An Overview of the Applications of Computers in Chemistry

Paperback (Softcover reprint of the original 1st ed. 1986)
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Product Details

  • ISBN-13: 9781461292623
  • Publisher: Springer US
  • Publication date: 9/27/2011
  • Edition description: Softcover reprint of the original 1st ed. 1986
  • Pages: 246
  • Product dimensions: 6.00 (w) x 9.00 (h) x 0.53 (d)

Table of Contents

I. Basics.- 1. Introduction.- 2. Chemistry by Computer..- 2.1. Computational Chemistry..- 2.2. Isolated Atoms and Molecules.- 2.3. Bulk Properties of Atoms and Molecules.- 3. Computers and Computation.- 3.1. Computers, Computer Science, and the Computational Sciences.- 3.2. Hardware.- 3.3. Software.- 3.3.1. High-Level Languages.- 3.3.2. Software Engineering.- 3.4. Future Directions.- II. Methods.- 4. Quantum Chemistry.- 4.1. Quantum Chemistry.- 4.2. The Schrödinger Equation.- 4.3. The Electronic Schrödinger Equation.- 4.4. Self-Consistent-Field Calculations.- 4.5. Electron Correlation.- 4.6. Theoretical Model Chemistry.- 4.7. The Nuclear Schrödinger Equation.- 5. Molecular Mechanics.- 5.1. Ball-and-Stick Models.- 5.2. The Force Field.- 5.3. Minimization of the Energy.- 5.3.1. Conjugate-Direction Methods.- 5.3.2. Newton Methods.- 5.4. An Example: n-Butane.- 5.5. Molecular Mechanics.- 6. Chemical Reactions.- 6.1. Reactions.- 6.2. Molecular Collisions.- 6.3. Chemical Kinetics.- 6.4. Organic Synthetic Routes.- 7. Simulation of Liquids and Solids.- 7.1. The Condensed Phases of Matter.- 7.2. Liquid Simulation.- 7.3. The Monte Carlo Method.- 7.4. The Molecular-Dynamics Method.- 7.5. Simulation of Solids.- III. Applications.- 8 Interstellar Molecules and Interstellar Chemistry.- 8.1. Background.- 8.2. Molecules in Space.- 8.3. Computational Studies of Interstellar Radicals and Ions.- 8.3.1. Protonated Nitrogen Molecule.- 8.3.2. Cyanoethynyl Radical.- 8.3.3. Butadiynyl Radical.- 8.3.4. Metastable Organic Radicals.- 8.3.5. Radicals and Ions Containing Second-Row Atoms.- 8.3.6. Rare-Gas Ions.- 8.4. Interstellar Chemistry.- 9. Computational Pharmacology.- 9.1. Background.- 9.2. Theoretical Pharmacology.- 9.3. Molecular Graphics.- 10. Molecular Biology.- 10.1. Background.- 10.2. Proteins.- 10.3. Computational Studies of Proteins.- 11. New Horizons.- 11.1. Preamble.- 11.2. Molecular Electronics.- 11.3. Molecular Rectifiers.- 11.4. Molecular Computers.- Author Index.
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