The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/13026671

Kolganov, Alexander; Gabrienko, Anton; Stepanov, Alexander G.; Pidko, Evgeny (2020): Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/13026671.v1

Dataset

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Analytical Chemistry

Catalysis, Computational Chemistry, Computational chemistry prediction, copper, DFT calculations, methane activation chemistry, microporous materials, NMR chemical shift perturbation, nmr prediction algorithms, Reaction mechanism, zeolite acid catalysis, zeolites

CC BY 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Alexander Kolganov , Anton Gabrienko , Alexander G. Stepanov , Evgeny Pidko

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 ¹³C MAS NMR characterization of surface intermediates in zeolite catalysis" Phys. Chem. Chem. Phys. 2020DOI: 10.1039/D0CP04439C

• 2020-10-01 first online, published, posted

4TU.ResearchData

The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering, Inorganic Systems Engineering
Boreskov Institute of Catalysis, Novosibirsk, Russia
Novosibirsk State University, Novosibirsk, Russia
TheoMat group, ITMO University, St. Petersburg, Russia