TY - DATA
T1 - Data underlying the publication: Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite
PY - 2022/10/27
AU - Elena Khramenkova
AU - Michael Medvedev
AU - Guanna Li
AU - Evgeny Pidko
UR - 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
DO - 10.4121/21407700.v1
KW - Ab Initio Molecular Dynamics Calculations
KW - methane activation
KW - zeolites
KW - clustering algorithm
N2 - <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>
ER -