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Handbook of Computational Quantum Chemistry

2005-08-02 Science
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Release : 2005-08-02
Genre : Science
Kind : eBook
Book Rating : 078/5 ( reviews)

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Book Synopsis Handbook of Computational Quantum Chemistry by : David B. Cook

Download or read book Handbook of Computational Quantum Chemistry written by David B. Cook. This book was released on 2005-08-02. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Handbook of Computational Chemistry

2012-01-13 Science
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Release : 2012-01-13
Genre : Science
Kind : eBook
Book Rating : 118/5 ( reviews)

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Book Synopsis Handbook of Computational Chemistry by : Jerzy Leszczynski

Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski. This book was released on 2012-01-13. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Quantum Chemistry

2018-10-16 Science
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Release : 2018-10-16
Genre : Science
Kind : eBook
Book Rating : 847/5 ( reviews)

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Book Synopsis Computational Quantum Chemistry by : Masoud Soroush

Download or read book Computational Quantum Chemistry written by Masoud Soroush. This book was released on 2018-10-16. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. - Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles - Accessibly presents CQC methods applicable to polymerization reactions - Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

A Handbook of Computational Chemistry

1985-08-07 Mathematics
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Release : 1985-08-07
Genre : Mathematics
Kind : eBook
Book Rating : /5 ( reviews)

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Book Synopsis A Handbook of Computational Chemistry by : Tim Clark

Download or read book A Handbook of Computational Chemistry written by Tim Clark. This book was released on 1985-08-07. Available in PDF, EPUB and Kindle. Book excerpt: Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.

Mathematics for Quantum Chemistry

2012-12-13 Science
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Release : 2012-12-13
Genre : Science
Kind : eBook
Book Rating : 484/5 ( reviews)

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Book Synopsis Mathematics for Quantum Chemistry by : Jay Martin Anderson

Download or read book Mathematics for Quantum Chemistry written by Jay Martin Anderson. This book was released on 2012-12-13. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

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