Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst (Q57250439)

https://api.crossref.org/works/10.1039%2FC2SC01030E

Photochemical conversion of solar energy

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

A ligand field chemistry of oxygen generation by the oxygen-evolving complex and synthetic active sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Mechanisms of water oxidation from the blue dimer to photosystem II.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Oxygen-oxygen bond formation pathways promoted by ruthenium complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Proton-coupled electron transfer

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Mechanisms of water oxidation catalyzed by the cis,cis-[(bpy)2Ru(OH2)]2O4+ ion.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Cyclometalated iridium(III) Aquo complexes: efficient and tunable catalysts for the homogeneous oxidation of water

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

In situ formation of an oxygen-evolving catalyst in neutral water containing phosphate and Co2+.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Mediator-assisted water oxidation by the ruthenium "blue dimer" cis,cis-[(bpy)2(H2O)RuORu(OH2)(bpy)2]4+.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Mechanisms of water oxidation catalyzed by ruthenium diimine complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

An all-inorganic, stable, and highly active tetraruthenium homogeneous catalyst for water oxidation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Single-site, catalytic water oxidation on oxide surfaces

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

The Ru-Hbpp water oxidation catalyst.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Visible light-driven water oxidation by a molecular ruthenium catalyst in homogeneous system.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Highly active and robust Cp* iridium complexes for catalytic water oxidation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Photoassisted overall water splitting in a visible light-absorbing dye-sensitized photoelectrochemical cell

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Nanostructured cobalt oxide clusters in mesoporous silica as efficient oxygen-evolving catalysts.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Mechanism of water oxidation by single-site ruthenium complex catalysts

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

A fast soluble carbon-free molecular water oxidation catalyst based on abundant metals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Splitting Water with Cobalt

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

A comparison between artificial and natural water oxidation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Fast water oxidation using iron.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Chemical and Spectroscopic Evidence for an FeV-Oxo Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

(TAML)FeIV O complex in aqueous solution: synthesis and spectroscopic and computational characterization

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

cis,cis-[(bpy)2RuVO]2O4+ catalyzes water oxidation formally via in situ generation of radicaloid RuIV-O*.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

The mechanism of water oxidation catalysis promoted by [tpyRu(IV)=O]2L3+: a computational study

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Density Functionals with Broad Applicability in Chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Density functional theory for transition metals and transition metal chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

MOLCAS 7: the next generation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Computational Electrochemistry: The Aqueous Ru3+|Ru2+Reduction Potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Helicate extension as a route to molecular wires

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

A universal approach to solvation modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

An Octahedral Coordination Complex of Iron(VI)

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Electronic Structure of Oxidized Complexes Derived fromcis-[RuII(bpy)2(H2O)2]2+and Its Photoisomerization Mechanism

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Theoretical Study of O–O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Copper(I)-alpha-ketocarboxylate complexes: characterization and O2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Parabolic tunneling calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E

Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC2SC01030E