%0 Generic
%A Gonzalez Nelson, Adrian
%A Mula, Srinidhi
%A Šimėnas, Mantas
%A Balčiu̅nas, Sergejus
%A Altenhof, Adam R.
%A Vojvodin, Cameron S.
%A Canossa, Stefano
%A Banys, Ju̅ras
%A Schurko, Robert W.
%A Coudert, François-xavier
%D 2021
%T Data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions"
%U https://data.4tu.nl/articles/dataset/Data_for_Emergence_of_Coupled_Rotor_Dynamics_in_Metal_Organic_Frameworks_via_Tuned_Steric_Interactions_/15059757/1
%R 10.4121/15059757.v1
%K Metal Organic Frameworks (MOFs)
%K Rotational dynamics
%K nuclear magnetic resonance spectroscopy (NMR)
%K Broadband dielectric spectroscopy
%K Ab Initio Molecular Dynamics Calculations
%K density functional theory
%X <div>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</div><div><br></div><div>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></div><div><br></div><div>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></div><div><br></div><br>
%I 4TU.ResearchData