Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics /

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Bibliographic Details
Main Author: Lewars, Errol
Format: Printed Book
Language:English
Published: Dordrecht [Netherlands] ; London ; New York : Springer, c2011.
Edition:2nd ed.
Subjects:
Chemistry, Physical and theoretical > Mathematics.
Chemistry, Physical and theoretical > Mathematics > Problems, exercises, etc.
Chemistry, Physical and theoretical > Computer simulation.
Chemistry > Data processing.
Quantum chemistry > Computer simulation.
Molecular structure > Computer simulation.
Computational chemistry.
Table of Contents:
  • An outline of what computational chemistry is all about
  • The concept of the potential energy surface
  • Molecular mechanics
  • Introduction to quantum mechanics in computational chemistry
  • Ab initio calculations
  • Semiempirical calculations
  • Density functional calculations
  • Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals
  • Selected literature highlights, books, websites, software and hardware.

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