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

dataset
posted on 12.08.2021, 15:59 authored by Adrian Gonzalez NelsonAdrian Gonzalez Nelson, Srinidhi MulaSrinidhi Mula, Mantas Šimėnas, Sergejus Balčiu̅nas, Adam R. Altenhof, Cameron S. Vojvodin, Stefano Canossa, Ju̅ras Banys, Robert W. Schurko, François-xavier Coudert, Monique van der VeenMonique van der Veen
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


History

Publisher

4TU.ResearchData

Format

.spe NMR spectra files; .dat data files; *.xyz and *.cif structural files; *.d12 CRYSTAL17 input files; *.inp CP2K input files

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering