Hybrid Methods of Molecular Modeling - Livro de bolso

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Número ISBN/EAN: 9789048177998

Número ISBN - Ortografia alternativa:
90-481-7799-5, 978-90-481-7799-8
Ortografia alternativa e termos de pesquisa relacionados:
Autor do livro: eff, tchou
Título do livro: methods theoretical physics, hybrid, progress physics

Dados da editora

Autor: Andrei L. Tchougréeff
Título: Progress in Theoretical Chemistry and Physics; Hybrid Methods of Molecular Modeling
Editora: Springer; Springer Netherland
344 Páginas
Ano de publicação: 2010-11-22
Dordrecht; NL
Impresso / Feito em
Peso: 0,599 kg
Língua: Inglês
534,99 € (DE)
549,99 € (AT)
590,00 CHF (CH)
POD
XVIII, 344 p.

BC; Theoretical and Computational Chemistry; Hardcover, Softcover / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; Coordination Compounds; Deductive Molecular Mechanics; Hybrid Perspectives; Quantum Chemistry; Quantum Mechanical Technique; chemistry; mechanics; quantum mechanics; Computer Applications in Chemistry; Physical Chemistry; Materials Science, general; Nanotechnology; Computer Appl. in Life Sciences; Theoretical Chemistry; Computational Chemistry; Physical Chemistry; Materials Science; Nanotechnology; Computational and Systems Biology; Chemoinformatik; Physikalische Chemie; Materialwissenschaft; Nanotechnologie; DV-gestützte Biologie/Bioinformatik; BB

This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.

is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.

presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code. Historical remarks are given when it is necessary to put the current presentation in a more general context and to establish relation with other areas of computational chemistry. The reader should have experience with basic concepts of computational chemistry and/or molecular modeling. Basic knowledge of operators, wave functions, electron densities is necessary. 

1.7 General Scheme for Separating Electronic Variables

2.6 Hybrid Mehtods of Modeling Complex Molecualr Systems

3.6 Conclusion

-Metals into Molecular Mechanics. Models of Spin-Active Compounds

Presents a rigorous treatment of the derivations of hybrid methods of molecular modeling

Explains the concepts and current methodologies of hybrid methods

Explicitly describes the approximations assumed in the modeling code

Applies theoretical hybrid methods to problems of importance to chemists, biochemists, and materials researchers

Includes supplementary material: sn.pub/extras