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: 10.4121/19524244

Alexander Kolganov; Anton Gabrienko; Ivan Chernyshov; Alexander G. Stepanov; Pidko, Evgeny (2022): Complete dataset for "Property-Activity Relations of Multifunctional Reactive Ensembles in Cation-Exchanged Zeolites: A Case Study of Methane Activation on Zn²⁺- Modified Zeolite BEA". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19524244.v1

Dataset

• Theoretical and Computational Chemistry

Adsorption, Catalysis in confinement, Computational Chemistry, Computational chemistry prediction, Correlations, DFT Calculations, Methane activaiton chemistry, Probe molecules, Scaling Relations, Zeolites, Zinc

CC BY 4.0

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

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

Complete dataset (archive) of computational results for the publication "Property-Activity Relations of Multifunctional Reactive Ensembles in Cation-Exchanged Zeolites: A Case Study of Methane Activation on Zn²⁺- Modified Zeolite BEA" by Alexander. A. Kolganov, Anton. A. Gabrienko, Ivan. Yu. Chernyshov, Alexander G. Stepanov and Evgeny A. Pidko in PCCP (Physical Chemistry Chemical Physics)
Dataset contains:- data for all figures in main text and supporting information - optimized geometries (in CONTCAR format) for all structures considered in the paper

• 2022-04-08 first online, published, posted

4TU.ResearchData

Property–activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on ZnZn²⁺- modified zeolite BEA

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