Practical Aspects of Computational Chemistry : Methods, Concepts and Applications

Manoj Shukla

ISBN 10: 904812686X / ISBN 13: 9789048126866

Published by Springer Netherlands, Springer Netherlands, 2009

About this Item

Druck auf Anfrage Neuware - Printed after ordering - '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.

Seller Inventory # 9789048126866

Bibliographic Details

• Title: Practical Aspects of Computational Chemistry : Methods, Concepts and Applications
• Publisher: Springer Netherlands, Springer Netherlands
• Publication Date: 2009
• Language: English
• ISBN 10: 904812686X
• ISBN 13: 9789048126866
• Binding: Buch
• Condition: Neu
• Dimensions: 241W x 160H x 35D millimeters 241 millimeters width by 160 millimeters height by 35 millimeters depth
• Weight: 975 grams

About this title

Synopsis

"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.

Review

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)