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...
Κύριοι συγγραφείς: | , |
---|---|
Συγγραφή απο Οργανισμό/Αρχή: | |
Μορφή: | Ηλεκτρονική πηγή Ηλ. βιβλίο |
Γλώσσα: | English |
Έκδοση: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Imprint: Springer,
2014.
|
Σειρά: | SpringerBriefs in Molecular Science,
|
Θέματα: | |
Διαθέσιμο Online: | Full Text via HEAL-Link |
Πίνακας περιεχομένων:
- 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.