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 <div>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. 2020</div><div>DOI: 10.1039/D0CP04439C</div>
ER -