Limiting factors in the accuracy of DFT calculation for redox potentials
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DOI: 10.1002/jcc.27320
Abstract: In the present study, we have investigated factors affecting the accuracy of computational chemistry calculation of redox potentials, namely the gasâphase ionization energy (IE) and electron affinity (EA), and the continuum solvation effect. In general,… read more here.
Keywords: redox potentials; limiting factors; chemistry; calculation redox ... See more keywords