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

Chapter
Publication Date:
2015
abstract:
Dispersion Energy effects in H-Abstraction Reaction within Zeolite, in presence of an open shell O atom.
Iris type:
02.01 Contributo in volume (Capitolo o Saggio)
Keywords:
HPC; DFT; Dispersion energy; Zelite; H-abstraction.
List of contributors:
Handle:
https://iris.cnr.it/handle/20.500.14243/337135
Book title:
High Performance Computing on CRESCO infrastructure:research activities and results 2014