Introduction to computational chemistry

Introduction to computational chemistry

by Jensen, Frank

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Title Statements

  • Full title :Introduction to computational chemistry / Frank Jensen.

Edition Statements

  • Publication Date:2017.

Publication Statements

  • Publisher(s):Wiley
  • Place of Publication:Chichester, UK
  • Language:eng
  • Publication Date:2017.

Notes

Includes index.

The Physical Object

  • Description:1 online resource

Edition Identifiers

  • ISBN:9781118825952, 1118825950, 9781118825983, 1118825985
  • oclc:on1119946654
  • LC Classification:QD455.3.E4
  • Dewey Decimal:541.0285

Table of 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.

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Subjects

Chemistry, Physical and theoretical -- … Chemistry, Physical and theoretical -- … Chimie physique et théorique -- Informa… Chimie physique et théorique -- Mathéma… Science -- Chemistry

Writers

Jensen, Frank

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