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
  13. Veronica Barone, Oded Hod, Juan E. Peralta
    Pages 901-938
  14. Antonis N. Andriotis, Zacharias G. Fthenakis, Madhu Menon
    Pages 939-954
  15. Hande Toffoli, Sakir Erkoç, Daniele Toffoli
    Pages 995-1041
  16. Roberto Cammi, Jacopo Tomasi
    Pages 1043-1066
  17. B. F. Minaev, V. O. Minaeva, Hans Ågren
    Pages 1067-1093
  18. G. Náray-Szabó, A. Perczel, A. Láng
    Pages 1095-1125
  19. Jeremy Curuksu, Srinivasaraghavan Kannan, Martin Zacharias
    Pages 1155-1173
  20. Mario Barbatti, Matthias Ruckenbauer, Jaroslaw J Szymczak, Bernhard Sellner, Mario Vazdar, Ivana Antol et al.
    Pages 1175-1213
  21. Jiřı́ Šponer, Manoj K. Shukla, Jerzy Leszczynski
    Pages 1257-1275
  22. Jaroslav V Burda, Jiřı́ Šponer, Jerzy Leszczynski
    Pages 1277-1308
  23. Alexander Golbraikh, Xiang Simon Wang, Hao Zhu, Alexander Tropsha
    Pages 1309-1342
  24. F. P. Maguna, N. B. Okulik, Eduardo A. Castro
    Pages 1343-1357
  25. Igor Schapiro, Patrick Zakhia El-Khoury, Massimo Olivucci
    Pages 1359-1404
  26. Back Matter
    Pages 1405-1430

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

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