Data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions"

Raw data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions" by Adrian Gonzalez-Nelson, Srinidhi Mula, Mantas Šimėnas, Sergejus Balčiu̅nas, Adam R. Altenhof, Cameron S. Vojvodin, Stefano Canossa, Ju̅ras Banys, Robert W. Schurko, François-Xavier Coudert, and Monique A. van der Veen<br>Dataset includes NMR, BDS, DFT and AIMD data used for analysis and plotting. Representative input files for DFT and Molecular dynamics (AIMD) calculations are also included. <br><br>Python code for calculating the rotational angle between the benzene ring and reference plane from the CP2K MD trajectories( *.xyz) is deposited on Github at https://github.com/srinidhimula/supplementary-data <br><br><br>

本数据集为Adrian Gonzalez-Nelson、Srinidhi Mula、Mantas Šimėnas、Sergejus Balčiu̅nas、Adam R. Altenhof、Cameron S. Vojvodin、Stefano Canossa、Ju̅ras Banys、Robert W. Schurko、François-Xavier Coudert以及Monique A. van der Veen所著论文《通过调控空间位阻相互作用实现金属有机框架（Metal−Organic Frameworks）中耦合转子动力学的涌现》的原始配套数据。
数据集包含用于分析与绘图的核磁共振（NMR）、宽频介电光谱（BDS）、密度泛函理论（DFT）计算数据以及从头算分子动力学（AIMD）数据，同时附带了密度泛函理论（DFT）与从头算分子动力学（AIMD）计算所用的代表性输入文件。

用于从CP2K分子动力学轨迹文件（*.xyz）中计算苯环与参考平面间旋转夹角的Python代码，已上传至GitHub仓库：https://github.com/srinidhimula/supplementary-data。