Table of contents

  1. Front Matter
    Pages i-xx
  2. Dariusz Kedziera, Anna Kaczmarek-Kedziera
    Pages 55-93
  3. Thomas Bondo Pedersen
    Pages 135-156
  4. Alston J. Misquitta
    Pages 157-193
  5. Valeri Poltev
    Pages 259-291
  6. Michał Jaszuński, Antonio Rizzo, Kenneth Ruud
    Pages 361-441
  7. Mark Waller, Stefan Grimme
    Pages 443-466
  8. Luis Serrano-Andrés, Juan José Serrano-Pérez
    Pages 483-560
  9. Gerald Monard, Jean-Louis Rivail
    Pages 561-571
  10. Patrizia Calaminici, Victor-Daniel Domı́nguez-Soria, Roberto Flores-Moreno, Gabriel Ulises Gamboa-Martı́nez, Gerald Geudtner, Annick Goursot et al.
    Pages 573-610
  11. Tao Zeng, Mariusz Klobukowski
    Pages 611-630
  12. Malgorzata Makowska-Janusik, Abdel-Hadi Kassiba
    Pages 631-666

About this book


The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications.

This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry.  Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability.

 Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures.

Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.


Density Functional Electronic Hamiltonian Energy Optimization Force field Molecular Dynamics Molecular Mechanics Monte Carlo Simulations Nanostructures Quantum Mechanics Quantum Theory

Editors and affiliations

  • Jerzy Leszczynski
    • 1
  1. 1.Department of Chemistry and BiochemistryJackson State UniversityJacksonUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media B.V. 2012
  • Publisher Name Springer, Dordrecht
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-94-007-0710-8
  • Online ISBN 978-94-007-0711-5
  • About this book
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