Carte New-Generation Density Functional Igor Ying Zhang

New-Generation Density Functional

Towards Chemical Accuracy for Chemistry of Main Group Elements

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Legare: Carte broșată
Disponibilitate: În depozitul extern
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277.38 lei
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements...

Informații despre carte

Limbă
engleză
Legare
Carte - Carte broșată
Publicat
2013
Pagini
110
EAN
9783642404207
ISBN
3642404200
Enbook ID
02007047
Greutate
1942
Dimensiuni
155 x 235 x 7

Descriere completă

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.§

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