cff-version: 1.2.0
abstract: "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 "
authors:
  - family-names: Kolganov
    given-names: Alexander
    orcid: "https://orcid.org/0000-0002-0262-8892"
  - family-names: Gabrienko
    given-names: Anton
  - family-names: Chernyshov
    given-names: Ivan
  - family-names: Stepanov
    given-names: Alexander G.
  - family-names: Pidko
    given-names: Evgeny
    orcid: "https://orcid.org/0000-0001-9242-9901"
title: "Complete dataset for &#34;Property-Activity Relations of Multifunctional Reactive Ensembles in Cation-Exchanged Zeolites: A Case Study of Methane Activation on Zn²⁺- Modified Zeolite BEA&#34;"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/19524244.v1
license: CC BY 4.0
date-released: 2022-04-08