TY - DATA T1 - Data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions" PY - 2021/08/12 AU - Adrian Gonzalez Nelson AU - Srinidhi Mula AU - Mantas Šimėnas AU - Sergejus Balčiu̅nas AU - Adam R. Altenhof AU - Cameron S. Vojvodin AU - Stefano Canossa AU - Ju̅ras Banys AU - Robert W. Schurko AU - François-xavier Coudert UR - https://data.4tu.nl/articles/dataset/Data_for_Emergence_of_Coupled_Rotor_Dynamics_in_Metal_Organic_Frameworks_via_Tuned_Steric_Interactions_/15059757/1 DO - 10.4121/15059757.v1 KW - Metal Organic Frameworks (MOFs) KW - Rotational dynamics KW - nuclear magnetic resonance spectroscopy (NMR) KW - Broadband dielectric spectroscopy KW - Ab Initio Molecular Dynamics Calculations KW - density functional theory N2 - 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
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.

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


ER -