Normal view MARC view ISBD view

Introduction to computational chemistry / Frank Jensen.

By: Jensen, Frank.
Material type: materialTypeLabelBookPublisher: Chichester, UK ; Hoboken, NJ : John Wiley & Sons, c.2017Edition: 3rd ed.Description: xxii, 638 p. : ill. ; 24 cm.ISBN: 9781118825990 (pbk.).Other title: Computational chemistry.Subject(s): Chemistry, Physical and theoretical -- Data processing | Chemistry, Physical and theoretical -- Mathematics | | Engineering, Chemical Engineering, General Generalities November2018Genre/Form: -- Reading bookAdditional physical formats: Online version:: Introduction to computational chemistryDDC classification: 541.0285
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.
Tags from this library: No tags from this library for this title. Log in to add tags.
    average rating: 0.0 (0 votes)
Item type Current location Collection Call number Status Date due Barcode Item holds
Book - Borrowing Book - Borrowing Central Library
First floor
Baccah 541.0285 JEN (Browse shelf) 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.

There are no comments for this item.

Log in to your account to post a comment.

Powered by Koha