Practical Aspects of Computational Chemistry

Practical Aspects of Computational Chemistry

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qPractical Aspects of Computational Chemistryq 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.Methods, Concepts and Applications Jerzy Leszczynski, Manoj Shukla. Chapter. 17. CO2(aq). Parameterization. Through. Free. Energy. Perturbation/Monte. Carlo . Simulations. for. Use. in. CO2. Sequestration ... Andrzej Wierzbicki, and Jeffry D. Madura Abstract The gaseous and solution phase structures of CO2(aq) are investigated to aid in the development of ... T.J. Dick1, A. Wierzbicki2, and J.D. Madura3 Ad*Až 1Department of Chemistry and Physics, Carlow University, 3333 Fifth Ave.

Title:Practical Aspects of Computational Chemistry
Author:Jerzy Leszczynski, Manoj Shukla
Publisher:Springer Science & Business Media - 2009-10-03


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