Supporting datasets for "The need for Operando Modelling of 27Al NMR in Zeolites"
Lei, Chen;Erlebach, Andreas;Brivio, Federico;Lukáš Grajciar;Zdeněk Tošner;Heard, Christopher J;Nachtigall, Petr
Description
tar of directory tree containing input files for VASP and CASTEP calculations of local geometries and NMR parameters (both static and dynamic) for systems described in the manuscript, including MOR and CHA in H and Na form and various water loadings.
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Publication Details
DOI
Publisher
Zenodo
Subfield
Nuclear and High Energy Physics
Field
Physics and Astronomy
Domain
Physical Sciences
Confidence Score
96%
Source
Open Alex