electrolytes

Molecular graph deep sets learning for mixture property modeling.

Training and applying MIST (Molecular Insight SMILES Transformer) foundation models to chemical problems.

Computational study of electrolyte structure in LIBs

Liquid Electrolyte Composition Analysis

Codes and data for active learning for next-generation battery electrolyte optimization

Structured workflow notes for Zn battery electrolyte and interface analysis

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

Calculate Kirkwood-Buff Integrals in bulk systems.

Obtain symbolic expressions for the thermodynamic constributions to the distinguishable ion-ion Kirkwood-Buff integrals (KBIs) as linear combinations of indistinguishable ion KBIs.

pyedl is a Python package for semianalytical electric double layer modeling, with fast steric-model calculations of capacitance, charge density, free energy, and interfacial profiles for concentrated electrolytes and ionic liquids.

Machine learning simulations to study the molecular structure and dynamics of sodium-ion battery electrolytes; Sodium-Ion Battery Electrolyte Dataset for MLIP Benchmarking

Computational research on binary electrolytes during summer 2021 for the Persson Group, LBNL

Magna — independent third-party profile of a public API surface, by API Evangelist. Magna is a direct-to-consumer beverage brand (drinkmagna.com) making a magnesium-based electrolyte hydration drink mix. The product pairs a triple-magnesium formulation (malate, gluconate, glycinate) with electrolytes and is marketed to athletes and fitness enthusia