Molecular graph deep sets learning for mixture property modeling.
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Jan 28, 2025 - Python
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electrolytes
Here are 9 public repositories matching this topic...
Liquid Electrolyte Composition Analysis
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Nov 20, 2025 - Python
Computational study of electrolyte structure in LIBs
vasp density-functional-theory molecular-dynamics-simulation lammps ligpargen-server solvation-structure opls-aa electrolytes
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Sep 18, 2025 - Jupyter Notebook
This repository contains the IonFit software and all the files related to it. IonFit is a python code meant to perform VTF and Walden analysis on electrolyte systems for batteries
scientific-visualization viscosity batteries electrochemistry transport-properties conductivity vtf scientific-software scientific-analysis electrolytes walden
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Aug 13, 2025 - Python
Codes and data for active learning for next-generation battery electrolyte optimization
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Dec 12, 2025 - Jupyter Notebook
Obtain symbolic expressions for the thermodynamic constributions to the distinguishable ion-ion Kirkwood-Buff integrals (KBIs) as linear combinations of indistinguishable ion KBIs.
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Feb 2, 2025 - MATLAB
Computational research on binary electrolytes during summer 2021 for the Persson Group, LBNL
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Apr 24, 2023 - Jupyter Notebook
An interactive guide to help athletes identify the best electrolyte products.
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Oct 7, 2025 - HTML
Calculate Kirkwood-Buff Integrals in bulk systems.
solutions molecular-dynamics-simulation electrolytes non-electrolytes fluctuation-solution-theory kirkwood-buff-theory
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Feb 2, 2025 - Fortran
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