Read Computational Chemistry: Reviews of Current Trends, Volume 4

Computational Chemistry: Reviews of Current Trends, Volume 4

Jerzy Leszczynski

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Description:This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy -- the ab initio model potential method -- which could be used to minimize such a task are revealed in the subsequent contribution. Such an approach is applied to atoms, molecules and solids. Two chapters are devoted to the prediction of solvent effects in biological systems. These effects are significant for interactions of nucleic acid bases and crucial for an evaluation of the free energies that govern the associations of macromolecules in aqueous solutions.A chapter on the developments and applications of the multireference Moller-Plesset method could be used as a reference in theoretical studies of systems where both the dynamical and nondynamical correlation effects should be accounted for. This technique is an efficient tool in such investigations. An explosive application of computational techniques -- studies of detonation initiation and sensitivity in energetic compounds -- is discussed in detail in the last chapter. The computational treatment of such unstable compounds allows the prediction of their crucial properties without being subject to their destructive forces.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Computational Chemistry: Reviews of Current Trends, Volume 4. To get started finding Computational Chemistry: Reviews of Current Trends, Volume 4, you are right to find our website which has a comprehensive collection of manuals listed.
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ISBN: 9810240007

Description: This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy -- the ab initio model potential method -- which could be used to minimize such a task are revealed in the subsequent contribution. Such an approach is applied to atoms, molecules and solids. Two chapters are devoted to the prediction of solvent effects in biological systems. These effects are significant for interactions of nucleic acid bases and crucial for an evaluation of the free energies that govern the associations of macromolecules in aqueous solutions.A chapter on the developments and applications of the multireference Moller-Plesset method could be used as a reference in theoretical studies of systems where both the dynamical and nondynamical correlation effects should be accounted for. This technique is an efficient tool in such investigations. An explosive application of computational techniques -- studies of detonation initiation and sensitivity in energetic compounds -- is discussed in detail in the last chapter. The computational treatment of such unstable compounds allows the prediction of their crucial properties without being subject to their destructive forces.We have made it easy for you to find a PDF Ebooks without any digging. And by having access to our ebooks online or by storing it on your computer, you have convenient answers with Computational Chemistry: Reviews of Current Trends, Volume 4. To get started finding Computational Chemistry: Reviews of Current Trends, Volume 4, you are right to find our website which has a comprehensive collection of manuals listed.
Our library is the biggest of these that have literally hundreds of thousands of different products represented.

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Computational Chemistry: Reviews of Current Trends, Volume 4

Computational Chemistry: Reviews of Current Trends, Volume 4

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