H-Abstraction from Methane in H-ZSM5 Zeolite with extra-framework O atom: DFT and D-DFT in comparison.

Capitolo di libro
Data di Pubblicazione:
2015
Abstract:
Dispersion Energy effects in H-Abstraction Reaction within Zeolite, in presence of an open shell O atom.
Tipologia CRIS:
02.01 Contributo in volume (Capitolo o Saggio)
Keywords:
HPC; DFT; Dispersion energy; Zelite; H-abstraction.
Elenco autori:
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/337135
Titolo del libro:
High Performance Computing on CRESCO infrastructure:research activities and results 2014