Data underlying the publication: Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite

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.

本数据集包含来自论文《解析沸石中骨架外催化集合体的本质：丝光沸石中氧合铜三聚体的柔性与动力学》的相关信息，涵盖本研究生成的分子动力学轨迹（trajectories）及其后处理流程（包含Python脚本与Excel数据表）。此外，本数据集还收录了甲烷活化过程的能量分布曲线数据。