Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young.

Bibliographic Details
Main Author: Young, David C., 1964-
Language:English
Published: New York : Wiley, [2001], ©2001.
Subjects:
Chemistry > Mathematics.
Chemistry > Data processing.
Chemistry > Computer simulation.
Chemistry > methods.
Chemistry > instrumentation.
Mathematical Computing.
Models, Theoretical.
Physical Description:xxiv, 381 pages : illustrations ; 25 cm
Format: Book
Partial Contents:
  • Basic topics. Fundamental principles
  • Ab initio methods
  • Semiempirical methods
  • Density functional theory
  • Molecular mechanics
  • Molecular dynamics and Monte Carlo simulations
  • Predicting molecular geometry
  • Constructing a Z-matrix
  • Using existing basis sets
  • Molecular vibrations
  • Population analysis
  • Other chemical properties
  • The importance of symmetry
  • Efficient use of computer resources
  • How to conduct a computational research project
  • Advanced topics. Finding transition structures
  • Reaction coordinates
  • Reaction rates
  • Potential energy surfaces
  • Conformation searching
  • Fixing self-consistent field convergence problems
  • QM/MM
  • Solvation
  • Electronic excited states
  • Size consistency
  • Spin contamination
  • Basis set customization
  • Force field customization
  • Structure
  • Property relationships
  • Computing NMR chemical shifts
  • Nonlinear optical properties
  • Relativistic effects
  • Band structures
  • Mesoscale methods
  • Synthesis route prediction
  • Applications. The computational chemist's view of the periodic table
  • Biomolecules
  • Simulating liquids
  • Polymers
  • Solids and surfaces
  • Appendix: Software packages
  • Appendix 1: Integrated packages
  • Appendix 2: Ab initio and DFT software
  • Appendix 3: Semiempirical software
  • Appendix 4: Molecular mechanics/molecular dynamics/Monte Carlo software
  • Appendix 5: Graphics packages
  • Appendix 6: Special-purpose programs.