Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes
Author:
Affiliation:
1. Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520-8107, United States
2. General Electric Global Research, One Research Circle, Niskayuna, New York 12309, United States
Publisher
American Chemical Society (ACS)
Subject
Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials
Link
https://pubs.acs.org/doi/pdf/10.1021/jp300485t
Reference48 articles.
1. Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents
2. Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?
3. Computational Electrochemistry of Ruthenium Anticancer Agents. Unprecedented Benchmarking of Implicit Solvation Methods
4. Calculation of Redox Potentials and pKa Values of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory
5. A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials
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