%0 Generic
%A Kolganov, Alexander
%A Gabrienko, Anton
%A Chernyshov, Ivan
%A Stepanov, Alexander G.
%A Pidko, Evgeny
%D 2022
%T 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"
%U https://data.4tu.nl/articles/dataset/Complete_dataset_for_Property-Activity_Relations_of_Multifunctional_Reactive_Ensembles_in_Cation-Exchanged_Zeolites_A_Case_Study_of_Methane_Activation_on_Zn_-_Modified_Zeolite_BEA_/19524244/1
%R 10.4121/19524244.v1
%K DFT Calculations
%K Zeolites
%K Zinc
%K Methane activaiton chemistry
%K Computational Chemistry
%K Computational chemistry prediction
%K Scaling Relations
%K Adsorption
%K Probe molecules
%K Catalysis in confinement
%X 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)<br>Dataset contains:- data for all figures in main text and supporting information - optimized geometries (in CONTCAR format) for all structures considered in the paper 
%I 4TU.ResearchData