A Systematic Study on the Redox Potentials of Phenazine-derivatives in Aqueous Media: A Combined Computational and Experimental Work.
Sign Up to like & getrecommendations! Published in 2023 at "ChemSusChem"
DOI: 10.1002/cssc.202201984
Abstract: Phenazines are an emerging class of organic compounds that have been recently utilized in aqueous redox flow batteries, a promising technology for large-scale energy storage. By performing a virtual screening based on density functional theory… read more here.
Keywords: phenazine derivatives; aqueous media; redox potentials; redox ... See more keywords
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26890
Abstract: Quantum‐mechanical‐based computational design of molecular catalysts requires accurate and fast electronic structure calculations to determine and predict properties of transition‐metal complexes. For Zr‐based molecular complexes related to polyethylene catalysis, previous evaluation of density functional theory… read more here.
Keywords: evaluation; ionization; functional theory; redox potentials ... See more keywords
Determination of the formal redox potentials of the cyanhaemoglobin/cyanmethaemoglobin and the myoglobin/metmyoglobin couples at neutral pH.
Sign Up to like & getrecommendations! Published in 2018 at "Bioelectrochemistry"
DOI: 10.1016/j.bioelechem.2017.11.012
Abstract: Determination of a representative formal redox potential of the Fe(II)/Fe(III) redox couple in cyanhaemoglobin, at pH=7 and related to the state in solution, was the objective of this work. It was achieved at low concentrations… read more here.
Keywords: redox; formal redox; determination formal; myoglobin ... See more keywords
Redox Potentials of Magnetite Suspensions under Reducing Conditions
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DOI: 10.1021/acs.est.2c05196
Abstract: Predicting the redox behavior of magnetite in reducing soils and sediments is challenging because there is neither agreement among measured potentials nor consensus on which Fe(III) | Fe(II) equilibria are most relevant. Here, we measured open-circuit potentials… read more here.
Keywords: behavior; potentials magnetite; redox potentials; suspensions reducing ... See more keywords
Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins
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DOI: 10.1021/acs.inorgchem.1c03422
Abstract: Redox potentials have been calculated for 12 different iron–sulfur sites of 6 different types with 1–4 iron ions. Structures were optimized with combined quantum mechanical and molecular mechanical (QM/MM) methods, and the redox potentials were… read more here.
Keywords: potential calculations; benchmark study; redox potentials; redox potential ... See more keywords
Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c01267
Abstract: Hydrated transition metal ions are prototypical systems that can be used to model properties of transition metals in complex chemical environments. These seemingly simple systems present challenges for computational chemistry and are thus crucial in… read more here.
Keywords: coupled cluster; transition metal; redox potentials; dlpno ... See more keywords
Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c11203
Abstract: Here, we report a theoretical investigation devoted to the ab initio determination of the redox potentials E(Dn+/Dn+1) of a dopant D in a given host lattice. The knowledge of these potentials is of... read more here.
Keywords: host lattice; redox potentials; initio prediction; prediction redox ... See more keywords
Protocols for Understanding the Redox Behavior of Copper-Containing Systems
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DOI: 10.1021/acsomega.2c05484
Abstract: Suitability of single-reference density functional theory (DFT) methods for the calculation of redox potentials of copper-containing macrocycle complexes was confirmed by the use of T1 diagnostics along with a verification of negligible spin contamination or… read more here.
Keywords: copper; protocols understanding; redox potentials; basis set ... See more keywords
Redox Potentials of Uranyl Ions in Macrocyclic Complexes: Quantifying the Role of Counter-Ions
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DOI: 10.1021/acsomega.3c01244
Abstract: Several uranyl ions strapped with Schiff-base ligands in the presence of redox-innocent metal ions are synthesized, and their reduction potentials are recently estimated. The change in Lewis acidity of the redox-innocent metal ions contributes to… read more here.
Keywords: metal ions; role; redox potentials; potentials uranyl ... See more keywords
Ab Initio Calculations of the Redox Potentials of Additives for Lithium-Ion Batteries and Their Prediction through Machine Learning
Sign Up to like & getrecommendations! Published in 2018 at "ACS Omega"
DOI: 10.1021/acsomega.8b00576
Abstract: Ab initio molecular orbital calculations were carried out to examine the redox potentials of 149 electrolyte additives for lithium-ion batteries. These potentials were employed to construct regression models using a machine learning approach. We chose… read more here.
Keywords: machine learning; additives lithium; ion batteries; redox potentials ... See more keywords
Toward Improved Performance of All-Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical Perspective
Sign Up to like & getrecommendations! Published in 2019 at "ACS Sustainable Chemistry & Engineering"
DOI: 10.1021/acssuschemeng.8b06393
Abstract: Nitroxide radicals have previously been successfully used as electrodes in all-organic radical batteries. However, one drawback of these batteries is significantly reduced redox potentials, in comparison to that of widely used lithium-ion batteries, making their… read more here.
Keywords: batteries ionic; redox potentials; nitroxide radicals; radical batteries ... See more keywords