%0 Generic
%A Kolganov, Alexander
%A Gabrienko, Anton
%A Stepanov, Alexander G.
%A Pidko, Evgeny
%D 2020
%T Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis
%U https://data.4tu.nl/articles/dataset/Complete_dataset_for_the_publication_The_accuracy_challenge_of_DFT-based_molecular_assignment_of_13C_MAS_NMR_characterization_of_surface_intermediates_in_zeolite_catalysis/13026671/1
%R 10.4121/13026671.v1
%K DFT calculations
%K zeolites
%K microporous materials
%K copper
%K methane activation chemistry
%K zeolite acid catalysis
%K nmr prediction algorithms
%K NMR chemical shift perturbation
%K Computational Chemistry
%K Computational chemistry prediction
%X Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication A. A. Kolganov, A. A. Gabrienko, I. Yu. Chernyshov, A. G. Stepanov, E. A. Pidko "The accuracy challenge of DFT-based molecular assignment of <sup>13</sup>C
MAS NMR characterization of surface intermediates in zeolite
catalysis" Phys. Chem. Chem. Phys. 2020DOI: 10.1039/D0CP04439C
%I 4TU.ResearchData