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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...
| Call Number: | Libro Electrónico |
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| Main Authors: | , |
| Corporate Author: | |
| Format: | Electronic eBook |
| Language: | Inglés |
| Published: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Imprint: Springer,
2014.
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| Edition: | 1st ed. 2014. |
| Series: | SpringerBriefs in Molecular Science,
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| Subjects: | |
| Online Access: | Texto Completo |
Table of Contents:
- 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.