A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements /

A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interacti...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autores principales: Zhang, Igor Ying (Autor), Xu, Xin (Autor)
Autor Corporativo: SpringerLink (Online service)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2014.
Edición:1st ed. 2014.
Colección:SpringerBriefs in Molecular Science,
Temas:
Chemistry, Physical and theoretical.
Quantum physics.
Bioinformatics.
Chemistry > Data processing.
Theoretical Chemistry.
Quantum Physics.
Computational and Systems Biology.
Computational Chemistry.
Acceso en línea:Texto Completo

MARC

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100 1 |a Zhang, Igor Ying.  |e author.  |4 aut  |4 http://id.loc.gov/vocabulary/relators/aut 
245 1 2 |a A New-Generation Density Functional  |h [electronic resource] :  |b Towards Chemical Accuracy for Chemistry of Main Group Elements /  |c by Igor Ying Zhang, Xin Xu. 
250 |a 1st ed. 2014. 
264 1 |a Berlin, Heidelberg :  |b Springer Berlin Heidelberg :  |b Imprint: Springer,  |c 2014. 
300 |a IX, 110 p. 31 illus., 15 illus. in color.  |b online resource. 
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505 0 |a An overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks. 
520 |a A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets. 
650 0 |a Chemistry, Physical and theoretical. 
650 0 |a Quantum physics. 
650 0 |a Bioinformatics. 
650 0 |a Chemistry  |x Data processing. 
650 1 4 |a Theoretical Chemistry. 
650 2 4 |a Quantum Physics. 
650 2 4 |a Computational and Systems Biology. 
650 2 4 |a Computational Chemistry. 
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950 |a Chemistry and Materials Science (SpringerNature-11644) 
950 |a Chemistry and Material Science (R0) (SpringerNature-43709) 

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