Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes
- 7 March 2012
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry C
- Vol. 116 (10), 6349-6356
- https://doi.org/10.1021/jp300485t
Abstract
No abstract availableKeywords
This publication has 46 references indexed in Scilit:
- Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of TheoryJournal of Chemical Theory and Computation, 2010
- Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?The Journal of Physical Chemistry A, 2009
- Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*Journal of Computational Chemistry, 2008
- The Study of Redox Reactions on the Basis of Conceptual DFT Principles: EEM and Vertical QuantitiesThe Journal of Physical Chemistry A, 2008
- Computational Electrochemistry of Ruthenium Anticancer Agents. Unprecedented Benchmarking of Implicit Solvation MethodsJournal of Chemical Theory and Computation, 2008
- Redox transitions of chromium, manganese, iron, cobalt and nickel protoporphyrins in aqueous solutionPhysical Chemistry Chemical Physics, 2007
- A Conceptual DFT Approach for the Evaluation and Interpretation of Redox PotentialsChemistry – A European Journal, 2007
- Density-Functional Theory Calculations of Aqueous Redox Potentials of Fourth-Period Transition MetalsThe Journal of Physical Chemistry A, 2003
- Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox AgentsThe Journal of Physical Chemistry A, 2002
- Calculation of Redox Potentials and pKaValues of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric TheoryInorganic Chemistry, 1996