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Computational Chemistry from A to Z. A Concise Encyclopedia

  • ID: 3187533
  • Book
  • 300 Pages
  • John Wiley and Sons Ltd
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This first mini–encyclopedia devoted to computational chemistry contains over 1,000 alphabetical entries, covering basic as well as specialized terms and concepts in a precise and concise way, including:

– mathematical foundations

– wave function– based methods

– density functional theory

– relativistic quantum mechanics

– semi–empirical and force–field methods

– population analysis tools

– cheminformatics.

A quick and handy reference.

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The more than 1000 alphabetically listed entries

will cover topics such as:

– mathematical foundations (e.g. "operator", "functional")

– wavefunction– based methods (e.g. "Hartree–Fock", "CCSD(T)")

– density functional theory (e.g. "B3LYP")

– relativistic quantum mechanics (e.g. "spin–orbit coupling")

– semi–empirical and force–field methods (e.g. "orthogonalization correction", "UFF")

– population analysis tools (e.g. "atoms in molecules")

– cheminformatics
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Michael Bühl
Maciej Gutowski
John B. O. Mitchell
Markus Reiher
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