QM/MM modelling of covalently-bound materials with "Py-ChemShell" - Porth Ymchwil - Ffurfwedd Safonol Converis

Ewch i'r Pennawd Ewch i'r Dudalen Lywio Ewch i'r Cynnwys Ewch i'r Troednodyn

Teitl: QM/MM modelling of covalently-bound materials with "Py-ChemShell"

Arianwyr
Engineering and Physical Sciences Research Council

Prif Ymchwiliwr

Logsdail, Andrew

Manylion y Prosiect

Gwerth net y ffigur a ddyfarnwyd i Brifysgol Caerdydd: £2,579.00

Dyddiad dechrau: 01.06.2018

Dyddiad gorffen: 30.09.2018

Setiau Data Cysylltiedig

Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5" (2019)
Data for: QM/MM study of the reactivity of zeolite bound methoxy and carbene groups (2021)
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data (2020)