Editors:
- 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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Table of contents (23 chapters)
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Front Matter
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)Editors and Affiliations
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Dept. Chemistry, Jackson State University, Jackson, U.S.A.
Jerzy Leszczynski, Manoj K. Shukla
Bibliographic Information
Book Title: Practical Aspects of Computational Chemistry
Book Subtitle: Methods, Concepts and Applications
Editors: Jerzy Leszczynski, Manoj K. Shukla
DOI: https://doi.org/10.1007/978-90-481-2687-3
Publisher: Springer Dordrecht
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer Science+Business Media B.V. 2010
Hardcover ISBN: 978-90-481-2686-6Published: 03 November 2009
Softcover ISBN: 978-94-007-8648-6Published: 14 November 2014
eBook ISBN: 978-90-481-2687-3Published: 03 October 2009
Edition Number: 1
Number of Pages: XVII, 465