Handbook of Computational Chemistry

  • Jerzy Leszczynski
  • Anna Kaczmarek-Kedziera
  • Tomasz Puzyn
  • Manthos G. Papadopoulos
  • Heribert Reis
  • Manoj K. Shukla
Reference work

Table of contents

  1. Front Matter
    Pages i-xxvi
  2. Theory and Methodology

    1. Front Matter
      Pages 1-1
    2. Dariusz Ke dziera, Anna Kaczmarek-Kedziera
      Pages 123-171
    3. Thomas Bondo Pedersen
      Pages 269-294
    4. Alston J. Misquitta
      Pages 295-335
  3. Applications of Computational Methods to Model Systems

    1. Front Matter
      Pages 421-421
    2. Michał Jaszuński, Antonio Rizzo, Kenneth Ruud
      Pages 497-592
    3. Mark Waller, Stefan Grimme
      Pages 593-619
    4. Luis Serrano-Andrés, Juan José Serrano-Pérez
      Pages 639-725
    5. Gerald Monard, Jean-Louis Rivail
      Pages 727-739
    6. Miroslav Medved’, Šimon Budzák, Wojciech Bartkowiak, Heribert Reis
      Pages 741-794
    7. Patrizia Calaminici, Aurelio Alvarez-Ibarra, Domingo Cruz-Olvera, Victor-Daniel Domı́nguez-Soria, Roberto Flores-Moreno, Gabriel U. Gamboa et al.
      Pages 795-860
    8. Tao Zeng, Mariusz Klobukowski
      Pages 861-883
    9. Paweł Tecmer, Katharina Boguslawski, Dariusz Kędziera
      Pages 885-926
    10. Daniel Escudero, Adèle D. Laurent, Denis Jacquemin
      Pages 927-961
    11. Norio Yoshida, Katsura Nishiyama
      Pages 963-979
  4. Solid States and Nanomaterials, Manthos Papadopoulos and Heribert Reis

    1. Front Matter
      Pages 981-981
    2. Panaghiotis Karamanis
      Pages 1097-1137
    3. Veronica Barone, Oded Hod, Juan E. Peralta
      Pages 1297-1337
    4. Antonis N. Andriotis, Zacharias G. Fthenakis, Madhu Menon
      Pages 1339-1356
    5. Michael Springborg, Mohammad Molayem, Bernard Kirtman
      Pages 1415-1458
    6. Hande Toffoli, Sakir Erkoç, Daniele Toffoli
      Pages 1459-1513
  5. Biomolecules

    1. Front Matter
      Pages 1515-1515
    2. Roberto Cammi, Jacopo Tomasi
      Pages 1517-1556
    3. Boris F. Minaev, Hans Ågren, V. O. Minaeva
      Pages 1557-1587
    4. G. Náray-Szabó, A. Perczel, A. Láng, D. K. Menyhárd
      Pages 1589-1626
    5. Jeremy Curuksu, Srinivasaraghavan Kannan, Martin Zacharias
      Pages 1671-1696
    6. Mario Barbatti, Matthias Ruckenbauer, Jaroslaw J. Szymczak, Bernhard Sellner, Mario Vazdar, Ivana Antol et al.
      Pages 1697-1739
    7. Jiří Šponer, Manoj K. Shukla, Jing Wang, Jerzy Leszczynski
      Pages 1803-1826
    8. Jaroslav V. Burda, Jiří Šponer, Filip Šebesta
      Pages 1827-1874
    9. M. Alaraby Salem, Melis Gedik, Alex Brown
      Pages 1875-1893
    10. Lidia Chomicz-Mańka, Paweł Wityk, Łukasz Golon, Magdalena Zdrowowicz, Justyna Wiczk, Kinga Westphal et al.
      Pages 1895-1916

About this book


The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials – biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed.


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

Editors and affiliations

  • Jerzy Leszczynski
    • 1
  • Anna Kaczmarek-Kedziera
    • 2
  • Tomasz Puzyn
    • 3
  • Manthos G. Papadopoulos
    • 4
  • Heribert Reis
    • 5
  • Manoj K. Shukla
    • 6
  1. 1.Department of Chemistry and Biochemistry, Interdisciplinary Center for NanotoxicityJackson State UniversityJacksonUSA
  2. 2.Faculty of ChemistryNicolaus Copernicus UniversityToruńPoland
  3. 3.Laboratory of Environmental Chemometrics, Faculty of ChemistryUniversity of GdańskGdańskPoland
  4. 4.Institute of Biology, Medicinal Chemistry and BiotechnologyNational Hellenic Research FoundationAthensGreece
  5. 5.Institute of Biology, Medicinal Chemistry and BiotechnologyNational Hellenic Research FoundationAthensGreece
  6. 6.US Army Engineer Research and Development CenterVicksburgUSA

Bibliographic information