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Introduction to computational chemistry / Frank Jensen.

By: Material type: TextTextLanguage: English Publication details: Chichester West Sussex, UK ; Hoboken, NJ : John Wiley & Sons, Ltd., c2017Edition: Third editionDescription: xxii, 638 pages ; 25 cmContent type:
  • text
Media type:
  • unmediated
Carrier type:
  • volume
ISBN:
  • 9781118825990
Subject(s): LOC classification:
  • QD455.3 E4J45 2017
Online resources:
Contents:
Introduction -- Force field methods -- Hartree-fock theory -- Electron correlation methods -- Basic sets -- Density functional methods -- Semi-empirical methods -- Valance 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 -- Appendix A Notation -- Appendix B The Variational Principle -- The Hohenberg Kohn Theorems -- The Adiabatic Connection Formula -- Reference -- Appendix C Atomic Units -- Appendix D Matrix Construction -- Appendix E First and Second Quantization -- References.
Summary: "Following on from the success of the second edition, introduction to computational chemistry, third edition, provides an updated account of the fundamental principle underlying different methods, ranging from classical to sophisticated quantum models. Subjects covered include molecular structures and energetics, molecular properties, dynamic aspects, relative methods and qualitative models. An accessible introduction to the field, covering theory and practical aspects, this classic text is an invaluable guide for advance undergraduates and graduate students entering the field of computational chemistry, as well as for professional researchers using computational methods as a tool for interpretations and designing new experiments and compounds."--Back cover
List(s) this item appears in: Print Books 2022
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Holdings
Item type Current library Collection Call number Materials specified Status Notes Date due Barcode
Books Books Ladislao N. Diwa Memorial Library Reserve Section Non-fiction RUS QD455.3 E4J45 2017 (Browse shelf(Opens below)) Room use only 77539 00078812

Includes index.

Introduction -- Force field methods -- Hartree-fock theory -- Electron correlation methods -- Basic sets -- Density functional methods
-- Semi-empirical methods -- Valance 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 -- Appendix A Notation -- Appendix B The Variational Principle -- The Hohenberg Kohn Theorems -- The Adiabatic Connection Formula -- Reference -- Appendix C Atomic Units -- Appendix D Matrix Construction -- Appendix E First and Second Quantization -- References.

"Following on from the success of the second edition, introduction to computational chemistry, third edition, provides an updated account of the fundamental principle underlying different methods, ranging from classical to sophisticated quantum models. Subjects covered include molecular structures and energetics, molecular properties, dynamic aspects, relative methods and qualitative models. An accessible introduction to the field, covering theory and practical aspects, this classic text is an invaluable guide for advance undergraduates and graduate students entering the field of computational chemistry, as well as for professional researchers using computational methods as a tool for interpretations and designing new experiments and compounds."--Back cover

Fund 164 Creative Mind Books Center Purchased 09/05/2019 77539 NEJ PHP 4,480.00 2019-08-648 2019-1-0509

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