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The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry.  Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability.  Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.

Chemistry --- Physical Sciences & Mathematics --- Chemistry - General --- Physical & Theoretical Chemistry --- Mathematics --- Computer simulation --- Chemistry. --- Chemistry, Physical and theoretical. --- Bioinformatics. --- Computational biology. --- Physics. --- Nanotechnology. --- Theoretical and Computational Chemistry. --- Computer Appl. in Life Sciences. --- Theoretical, Mathematical and Computational Physics. --- Physical sciences --- Biology --- Data processing. --- Molecular technology --- Nanoscale technology --- High technology --- Bioinformatics . --- Computational biology . --- Mathematical physics. --- Physical mathematics --- Physics --- Bioinformatics --- Bio-informatics --- Biological informatics --- Information science --- Computational biology --- Systems biology --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Data processing --- Theoretical Chemistry. --- Computational and Systems Biology.

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Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained

Materials science --- Chemistry --- Computer simulation. --- Material science --- Physical sciences --- Mathematical models. --- Materials science - Computer simulation. --- Chemistry - Computer simulation.

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Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods appl

Chemistry --- Mathematics.

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The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discuss

Computational chemistry. --- Chemistry --- Cheminformatics

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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

Chemistry --- Solvents. --- Fluids --- Plasticizers --- Mathematics.