Open Access

Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data

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Files

simulations.ipynb (639.01 KB)
 ion-shortrange-tudatalib.zip (2.37 GB)

Date

2022-06-12

Type

Software
Interactive Resource
Model
Workflow

Authors

Bernhardt, Marvin P.
Nagata, YukiORCID 0000-0001-9727-6641
van der Vegt, NicoORCID 0000-0003-2880-6383

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

Jupyter notebook file and simulation data and results

Keywords

molecular dynamics, ions, tabulated potential

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/3493

Endorsement

Related Resources

Is Supplement To
https://doi.org/10.1021/acs.jpclett.2c00121

DFG Classification

3.13-01 Physikalische Chemie von Molekülen, Flüssigkeiten und Grenzflächen, Biophysikalische Chemie

Project(s)

DFG | TRR146 | B01 van der Vegt

Faculty

Collections

License

Open Data Commons Attribution License (ODC-By) v1.0
Except where otherwise noted, this license is described as Open Data Commons Attribution License (ODC-By) v1.0