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 - <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>
ER -