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Introduction to computational chemistry / Frank Jensen.

By: Material type: TextTextPublication details: Chichester, UK ; Hoboken, NJ : John Wiley & Sons, c.2017.Edition: 3rd edDescription: xxii, 638 p. : ill. ; 24 cmISBN:
  • 9781118825990 (pbk.)
Other title:
  • Computational chemistry
Subject(s): Genre/Form: Additional physical formats: Online version:: Introduction to computational chemistryDDC classification:
  • 541.0285 JEN 22
Contents:
Introduction -- Force field methods -- Hartree--Fock Theory -- Electron correlation methods -- Basis sets -- Density functional methods -- Semi-empirical methods -- Valence bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques -- Qualitative theories -- Mathematical methods -- Statistics and QSAR -- Concluding remarks.
Summary: "Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields; Tight-binding DFT; More extensive DFT functionals, excited states and time dependent molecular properties; Accelerated Molecular Dynamics methods; Tensor decomposition methods; Cluster analysis; Reduced scaling and reduced prefactor methods"--The publisher.
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Holdings
Item type Current library Collection Call number Status Date due Barcode Item holds
Book - Borrowing Book - Borrowing Central Library First floor Baccah 541.0285 JEN (Browse shelf(Opens below)) Available 000043740
Total holds: 0

Includes bibliographical references and index.

Introduction --
Force field methods --
Hartree--Fock Theory --
Electron correlation methods --
Basis sets --
Density functional methods --
Semi-empirical methods --
Valence bond methods --
Relativistic methods --
Wave function analysis --
Molecular properties --
Illustrating the concepts --
Optimization techniques --
Statistical mechanics and transition state theory --
Simulation techniques --
Qualitative theories --
Mathematical methods --
Statistics and QSAR --
Concluding remarks.

"Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields; Tight-binding DFT; More extensive DFT functionals, excited states and time dependent molecular properties; Accelerated Molecular Dynamics methods; Tensor decomposition methods; Cluster analysis; Reduced scaling and reduced prefactor methods"--The publisher.

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