most citedCalculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design

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physics.chem-ph2024★ 1 cited

Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design

Jan Weinreich, Konstantin Karandashev, Daniel Jose Arismendi Arrieta +2

We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first pr…