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Practical aspects of computational chemistry : methods, concepts and applications

Author: Jerzy Leszczynski; Manoj Shukla
Publisher: Heidelberg ; New York : Springer, ©2009.
Edition/Format:   Print book : EnglishView all editions and formats
Database:WorldCat
Summary:

This book presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments. All the contributions  Read more...

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Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Jerzy Leszczynski; Manoj Shukla
ISBN: 9789048126866 904812686X 9789048126873 9048126878
OCLC Number: 401158525
Description: xvii, 465 pages : illustrations (some color) ; 24 cm
Contents: Efficient and accurate electron propagator methods and algorithms / Roberto Flores-Moreno and J.V. Ortiz --
Properties of excited states of molecules in solution described with continuum solvation models / R. Cammi [and others] --
Chirality and chiral recognition / Ibon Alkorta and José Elguero --
Multiscale modeling : a review / M.F. Horstemeyer --
Challenging the multiple minima problem : example of protein folding / Lucjan Piela --
An overview of o-hole bonding, an important and widely-occurring noncovalent interaction / Peter Politzer and Jane S. Murray --
o-Bond prevents short [pi]-bonds : a detailed theoretical study on the compounds of main group and transition metal complexes / Biswarup Pathak, Muthaiah Umayal, and Eluvathingal D. Jemmis --
QSAR models for regulatory purposes : experiences and perspectives / Emilio Benfenati --
Quantitative structure-activity relationships (QSARs) in the European REACH system : could these approaches be applied to nanomaterials? / Tomasz Puzyn, Danuta Leszczynska, and Jerzy Leszczynski --
Structure-activity relationships in nitro-aromatic compounds / R.A. Vogt, S. Rahman, and C.E. Crespo-Hernández --
Molecular modeling as a auxiliary method in solving crystal structures based on diffraction techniques / Janusz Lipkowski and Kinga Suwińska --
Dihydrogen bonds : novel feature of hydrogen bond interactions / Slawomir J. Grabowski and Jerzy Leszczynski --
Catalytic decomposition of organophosphorus compounds / A. Michalkova and J. Leszczynski --
Toward understanding of hydrogen storage in single-walled carbon nanotubes by investigations of chemisorption mechanism / T.C. Dinadayalane and Jerzy Leszczynski --
Quantum Monte Carlo for electronic structure / William A. Lester Jr. --
Sequential Monte Carlo and quantum mechanics calculation of the static dielectric constant of liquid argon / Kaline Coutinho and Sylvio Canuto --
CO₂(aq) parameterization through free energy perturbation/Monte Carlo simulations for use in CO₂ sequestration / Thomas J. Dick, Andrzej Wierzbicki, and Jeffry D. Madura --
Free energy perturbation Monte Carlo simulations of salt influences on aqueous freezing point depression / Thomas J. Dick, Andrzej Wierzbicki, and Jeffry D. Madura --
The potential energy shape for the proton motion in protonated naphthalene proton sponges (DMAN-s) and its manifestations / Z. Latajka and L. Sobczyk --
Nucleic acid base complexes : elucidation of the physical origins of their stability / Żaneta Czyżnikowska, Robert Zaleśny, and Manthos G. Papadopoulos --
Conformational flexibility of pyrimidine ring in nucleic acid bases / Oleg V. Shishkin, Leonid Gorb, and Jerzy Leszczynski --
DNA lesions caused by ROS and RNOS : a review of interactions and reactions involving guanine / P.K. Shukla and P.C. Mishra --
Stability and structures of the DNA base tetrads : a role of metal ions / Jiande Gu, Jing Wang, and Jerzy Leszczynski.
Responsibility: Jerzy Leszczynski, Manoj K. Shukla, editors.
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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 Read more...

 
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