Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

1 to 6 of 6 Results
density.ipynb
Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling
Jupyter Notebook - 13.9 KB - MD5: d957c9738d63d3799e9f58fa5e537561
Jupyter notebook for the calculation of 3D densities with DFT.
entropy_scaling.ipynb
Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling
Jupyter Notebook - 24.3 KB - MD5: b37164da772808542c2aa08c12a0d1c6
Notebook for the calculation of viscosity and velocity profiles from entropy scaling for inhomogeneous systems.
extrapolation_allResults.ipynb
Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling
Jupyter Notebook - 46.5 KB - MD5: 20dcff51834d1aef135c432f0e713da3
Jupyter notebook for the generation of all plots of the extrapolation study.
postprocessing.py
Mar 25, 2024 - Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling
Python Source Code - 3.1 KB - MD5: d99cf2cd45489cf3bb719ee5c2cc6b67
Postprocessing script for NEMD simulations.
calculate_SFE.ipynb
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Jupyter Notebook - 17.9 KB - MD5: d6ea8c0acd6f60f6fa017fb768e99019
Jupyter notebook for calculating solvation free energies.
recreate_plots.ipynb
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Jupyter Notebook - 1.2 MB - MD5: d014dee19d93c0e10f86134138e475cb
Jupyter notebook for recreating all figures of the publication.
Add Data

Log in to create a dataverse or add a dataset.

Log In
Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.