Molecular Glossary of Terms

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IUPAC International Chemical Identifier(InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. For more info please refer to InChI Wikipedia

Simplified molecular-input line-entry system (SMILES) is a specification in form of a line notation for describing the structure of chemical species using short ASCII strings. For more info please refer to SMILES Wikipedia


Point group: The symmetry of the molecular system in Schoenflies notation


Charge: Net charge of the system


Ionization Potential(IP): The energy required to oxidize a molecule. AKA Ionization Energy (IE).

Electron Affinity(EA): The energy required to reduce a molecule.

The IP and EA are two of most important properties of an electrolyte component. For a salt or solvent, these properties can determine the electrochemical window, which limits the potential within which the battery can operate. For redox active molecules, it is a proxy for the oxidation/reduction potential, which determines the operating voltage of a redox flow battery.


The Electrolyte Genome project: A big data approach in battery materials discovery