Journal of chemical information and modelingNeural NetworksComputerSolventsOxidation-ReductionAlgorithms
Multi-Solvent Graph Neural Network for Reduction Potential Prediction Across the Chemical Space.
Rostislav Fedorov, Anastasiia Nihei, Ganna Gryn'ova
Published: 202610.1021/acs.jcim.5c01450
Abstract
Reduction potentials of redox-active molecules and materials are essential descriptors of their performance as catalysts, antioxidants, electrode materials, etc. For a given species, its practical applications often span a range of solvent environmen…
Preview only. Read the full abstract at the source