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"
收藏4TU.ResearchData2022-04-08 更新2026-04-23 收录
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https://data.4tu.nl/articles/_/19524244/1
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资源简介：
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
本计算结果完整数据集（归档文件）对应发表于《物理化学化学物理》（Physical Chemistry Chemical Physics，简称PCCP）的论文《阳离子交换沸石中多功能反应集合体的性质-活性关系：以Zn²⁺改性BEA沸石上的甲烷活化为例》，作者为Alexander A. Kolganov、Anton A. Gabrienko、Ivan Yu. Chernyshov、Alexander G. Stepanov及Evgeny A. Pidko。本数据集包含以下内容：
- 论文正文与补充材料中所有配图的原始数据
- 论文中所有研究结构的优化几何构型（格式为CONTCAR）
提供机构：
Chernyshov, Ivan; Gabrienko, Anton; Stepanov, Alexander G.
创建时间：
2022-04-08
