QM/MM modelling of covalently-bound materials with "Py-ChemShell" - CONVERIS Research Information System by Thomson Reuters: - Converis Standard Config

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

Funder
Engineering and Physical Sciences Research Council

Principal Investigator

Logsdail, Andrew

Project Details

Net value award figure for Cardiff University: £2,579.00

Start date: 01/06/2018

End date: 30/09/2018

Related Datasets

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)