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

DOI:10.4121/15059757.v1
The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/15059757

Datacite citation style

Gonzalez Nelson, Adrian; Srinidhi Mula; Šimėnas, Mantas; Balčiu̅nas, Sergejus; Altenhof, Adam R. et. al. (2021): Data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/15059757.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

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

  • 2021-08-12 first online, published, posted

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

DATA

Files (9)