Supporting datasets for "Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum"
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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 CHA and MOR in H form, various Si/Al ratios and water loadings.
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Zenodo创建时间：
2023-04-03
