The doi 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: 10.4121/08ed7ce7-fd71-4ace-a671-82a0a379c902

Srinidhi Mula; Bierkens, Joris; Vanduyfhuys, Louis; van der Veen, Monique A. (2024): Data for "Long-Range and Coupled Rotor Dynamics in NO2-MIL-53(Al) by Classical Molecular Dynamics". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/08ed7ce7-fd71-4ace-a671-82a0a379c902.v1

Dataset

• Theoretical and Computational Chemistry
• Chemical Sciences

force fields, free energy surfaces, metal organic frameworks, molecular dynamics, Nitro MIL53

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Srinidhi Mula , Joris Bierkens , Louis Vanduyfhuys , Monique A. van der Veen

Supplementary information and raw data for force field generation, validation and molecular dynamics simulations in Nitro MIL53

• 2024-08-09 first online, published, posted

4TU.ResearchData

VASP, YAFF and LAMMPS software input files, Python scripts

• https://github.com/theochem/denspart
• https://github.com/molmod/molmod
• https://www.lammps.org/index.html#gsc.tab=0
• https://molmod.github.io/yaff/index.html
• https://molmod.github.io/QuickFF/index.html#

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