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Handbook of Computational Chemistry

Editors: Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M. (Eds.)

  • Expands and revises a valuable and accessible reference work, now in second edition
  • Features new sections including chemoinformatics, relativity, and solvents
  • Presents peer reviewed, semi-empirical, molecular mechanics, and hybrid content by contributors of international distinction
  • Provides quick and accessible information to all, from undergraduate students to professionals
  • Supports both theoreticians and experimentalists with reliable and current material
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About this Reference Work

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.

About the authors

Jerzy Leszczynski - Professor of Chemistry and President’s Distinguished Fellow at the Jackson State University (JSU) joined the faculty of the JSU Department of Chemistry in 1990. Dr. Leszczynski attended the Technical University of Wroclaw (TUW) in Wroclaw, Poland obtaining his M.S (1972) and Ph.D. (1975) degrees. During the period 1976
–1986 he served as a faculty member at the TUW. In 1986 he moved to USA, initially as a visiting scientist at the University of Florida, Quantum Theory Project (1986-88) and as a research associate at the University of Alabama at Birmingham (1988-1990). During the period 1998 – 2008 Dr. Leszczynski had served as the director for the Computational Center for Molecular Structure and Interactions (NSF-CREST Center). Since October 2008 he directs new Interdisciplinary Nanotoxicity CREST Center at JSU. Dr. Leszczynski is a computational quantum chemist whose vast areas of interest include: nature of chemical bonds, theoretical predictions of molecular potential energy surfaces and vibrational spectra, structures and properties of molecules with heavy elements, properties and structure of DNA fragments, and characteristics of nanomaterials. He also applies computational chemistry methods to environmental problems, surface chemistry and atmospheric chemistry. Two areas of his research contributions are the most noticeable: investigations of DNA fragments and development of novel techniques for investigation of properties and toxicity of nanomaterials.

Table of contents (58 chapters)

  • Computational Chemistry: From the Hydrogen Molecule to Nanostructures

    Piela, Lucjan

    Pages 3-19

  • Molecular Mechanics: Principles, History, and Current Status

    Poltev, Valeri

    Pages 21-67

  • The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics

    Sutcliffe, Brian (et al.)

    Pages 69-121

  • Remarks on Wave Function Theory and Methods

    dziera, Dariusz (et al.)

    Pages 123-171

  • Adiabatic, Born-Oppenheimer, and Non-adiabatic Approaches

    Stanke, Monika

    Pages 173-223

Buy this book

Print + eBook $1,800.00
price for USA
  • ISBN 978-3-319-28572-6
  • Free shipping for individuals worldwide
  • Online orders shipping within 2-3 days.
eReference $1,200.00
price for USA (gross)
  • ISBN 978-3-319-27282-5
  • Free shipping for individuals worldwide
Print $1,200.00
price for USA
  • ISBN 978-3-319-27281-8
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Handbook of Computational Chemistry
Editors
  • Jerzy Leszczynski
  • Anna Kaczmarek-Kedziera
  • Tomasz Puzyn
  • Manthos G. Papadopoulos
  • Heribert Reis
  • Manoj K. Shukla
Copyright
2017
Publisher
Springer International Publishing
Copyright Holder
Springer International Publishing Switzerland
Print + eBook ISBN
978-3-319-28572-6
eReference ISBN
978-3-319-27282-5
Print ISBN
978-3-319-27281-8
Edition Number
2
Number of Pages
XXVI, 2381
Number of Illustrations and Tables
273 b/w illustrations, 315 illustrations in colour
Topics