Title: Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5"
Citation
Nastase SA, O'Malley A, Catlow CRA, et al. (2019). Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5". Cardiff University. https://doi.org/10.17035/d.2018.0065325466
Access Rights: Creative Commons Attribution 4.0 International
Access Method: https://doi.org/10.17035/d.2018.0065325466 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
Cardiff University Dataset Creators
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2019
Coverage start date: 01/10/2016
Coverage end date: 01/10/2018
Data format: .xlsx
Software Required: MS Excel or equivalent
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI : 10.17035/d.2018.0065325466
DOI URL: http://doi.org/10.17035/d.2018.0065325466
These data comprise the raw energies of bare zeolites, adsorbate molecules, and combined systems with adsorbates interacting with zeolites, as appropriate. All energies are derived using QM/MM approaches, with the QM energy evaluated using density functional theory (exchange-correlation functional given where appropriate) and including polarisation corrections. All units are in Hartree. Research results based upon these data are published at heep://doi.org/10.1039/C8CP06736H
Description
Research Areas
Related Projects
- QM/MM modelling of covalently-bound materials with "Py-ChemShell" (01/06/2018 - 30/09/2018)
