TY - DATA
T1 - 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"
PY - 2022/04/08
AU - Alexander Kolganov
AU - Anton Gabrienko
AU - Ivan Chernyshov
AU - Alexander G. Stepanov
AU - Evgeny Pidko
UR - 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
DO - 10.4121/19524244.v1
KW - DFT Calculations
KW - Zeolites
KW - Zinc
KW - Methane activaiton chemistry
KW - Computational Chemistry
KW - Computational chemistry prediction
KW - Scaling Relations
KW - Adsorption
KW - Probe molecules
KW - Catalysis in confinement
N2 - 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 
ER -