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Practical Aspects of Computational Chemistry

Methods, Concepts and Applications

Editors: Leszczynski, Jerzy, K. Shukla, Manoj (Eds.)

  • Provides a modern perspective of computational chemistry techniques used in a large range of sciences
  • All contributions are from recognized, eminent scholars in their research fields
  • Applications include atomic clusters, molecules, crystals, nanomaterials, chemical toxicology, structure-property relationships and multiscale modelling used in the tailored designing of macroscopic systems
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eBook $189.00
price for USA (gross)
valid through October 16, 2017
  • ISBN 978-90-481-2687-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $249.00
price for USA
valid through October 16, 2017
  • ISBN 978-90-481-2686-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $249.00
price for USA
  • ISBN 978-94-007-8648-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Reviews

From the reviews:

“This well-referenced work, edited by Leszczynski and Shukla (both, Jackson State Univ.), is considered a special issue of Annals - The European Academy of Sciences. … The book is divided into 23 chapters and covers a broad range of topics in the field. … Summing Up: Recommended. Upper-division undergraduate through professional collections.” (A. Viste, Choice, Vol. 47 (11), July, 2010)

Table of contents (23 chapters)

  • Efficient and Accurate Electron Propagator Methods and Algorithms

    Flores-Moreno, Roberto (et al.)

    Pages 1-17

  • Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

    Cammi, R. (et al.)

    Pages 19-36

  • Chirality and Chiral Recognition

    Alkorta, Ibon (et al.)

    Pages 37-86

  • Multiscale Modeling: A Review

    Horstemeyer, M. F.

    Pages 87-135

  • Challenging the Multiple Minima Problem: Example of Protein Folding

    Piela, Lucjan

    Pages 137-148

Buy this book

eBook $189.00
price for USA (gross)
valid through October 16, 2017
  • ISBN 978-90-481-2687-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $249.00
price for USA
valid through October 16, 2017
  • ISBN 978-90-481-2686-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $249.00
price for USA
  • ISBN 978-94-007-8648-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Practical Aspects of Computational Chemistry
Book Subtitle
Methods, Concepts and Applications
Editors
  • Jerzy Leszczynski
  • Manoj K. Shukla
Copyright
2010
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-90-481-2687-3
DOI
10.1007/978-90-481-2687-3
Hardcover ISBN
978-90-481-2686-6
Softcover ISBN
978-94-007-8648-6
Edition Number
1
Number of Pages
XVII, 465
Topics