TY - DATA
T1 - Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis
PY - 2020/10/01
AU - Alexander Kolganov
AU - Anton Gabrienko
AU - Alexander G. Stepanov
AU - Evgeny Pidko
UR - 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
DO - 10.4121/13026671.v1
KW - DFT calculations
KW - zeolites
KW - microporous materials
KW - copper
KW - methane activation chemistry
KW - zeolite acid catalysis
KW - nmr prediction algorithms
KW - NMR chemical shift perturbation
KW - Computational Chemistry
KW - Computational chemistry prediction
N2 - 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
ER -