A protocol to evaluate one electron redox potential for iron complexes

Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450

(2012) Thomas F. Hughes et al.   Journal of Chemical Theory and Computation

Consistent scheme for computing standard hydrogen electrode and redox potentials

(2012) Toru Matsui et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes

(2012) Steven J. Konezny et al.   Journal of Physical Chemistry C

Spin-State-Corrected Gaussian-Type Orbital Basis Sets

(2010) Marcel Swart et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

(2009) Lindsay E. Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Density Functional Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to 3d Transition Metal Bonding

(2008) Joel J. Berard et al.   INORGANIC CHEMISTRY

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*

(2008) Artur Galstyan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

(2008) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Redox transitions of chromium, manganese, iron, cobalt and nickel protoporphyrins in aqueous solution

(2007) Matheus T. de Groot et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS