%0 Generic
%A Khramenkova, Elena
%A Medvedev, Michael
%A Li, Guanna
%A Pidko, Evgeny
%D 2022
%T Data underlying the publication: Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite
%U https://data.4tu.nl/articles/dataset/Data_underlying_the_publication_Unraveling_the_Nature_of_Extraframework_Catalytic_Ensembles_in_Zeolites_Flexibility_and_Dynamics_of_the_Copper-Oxo_Trimers_in_Mordenite/21407700/1
%R 10.4121/21407700.v1
%K Ab Initio Molecular Dynamics Calculations
%K methane activation
%K zeolites
%K clustering algorithm
%X <p>This dataset contains the information from the paper: "Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite". It includes the trajectories generated in this study and their post-processing procedures (python scripts and excel data sheets). Moreover, this dataset contains data on energy profiles for methane activation process.</p>
%I 4TU.ResearchData