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Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis

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posted on 01.10.2020, 12:28 by Alexander Kolganov, Anton Gabrienko, Ivan Chernyshov, 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. 2020
DOI: 10.1039/D0CP04439C

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4TU.ResearchData

Organizations

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

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

Categories

Keywords

DFT calculationszeolitesmicroporous materialscoppermethane activation chemistryzeolite acid catalysisnmr prediction algorithmsNMR chemical shift perturbationComputational ChemistryComputational chemistry predictionCatalysisReaction mechanism

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CC BY 4.0

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