… a protocol to predict redox potentials of organic molecules at a modest computational cost, …
Scheme 2 illustrates all steps of the procedure and the computational tools necessary for …

… In section II, we describe the computational protocol for predicting the redox potentials, …
Section III presents results for the three series discussed above, comparing computational and …

… Furthermore, these protocols have so far only been tested on a limited … protocols. This study
introduces a multistep explicit solvent protocol for computing molecular redox potentials from …

… examined the optimal protocol for the prediction of the accurate redox potential and the correct
… We apply this protocol to the set of the iron complexes for which OCV values and ground …

… This protocol is a powerful tool that allows theoretical chemists to predict the redox potential
… (44, 46, 47) These functionals were chosen due to their long-standing use in computational …

… our computational model tends to predict redox potentials more … is accounted for in the
computational model, the predicted … Similarly, the predicted redox potential for nitrobenzoic acid …

… DFT-based computation of Fe IV/III -oxido redox potentials The DFT-based protocol for the
computation of Fe IV/III =O potentials [ 29 ] consists of: (i) The optimization of the structures of …

… The benchmarking is done with databases covering diverse redox systems, including … of
redox potential values. We assess the performance of the fairly efficient computational protocol …

… The redox potentials (Figure 1a) of five iron complexes with bidentate ligands having … initially
used to establish the computational protocol. The experimental redox potentials of free iron (…

… redox free energy feasible with current computational resources. In this review, we provide a
survey of such theoretical-computational … estimation of the redox potentials of both proteins …