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 -