Introducing a closed system approach for the investigation of chemical steps involving proton and electron transfer; as illustrated by a copper-based water oxidation catalyst

A Dynamic View of Proton-Coupled Electron Transfer in Photocatalytic Water Splitting

(2016) Adriano Monti et al.   Journal of Physical Chemistry C

Water splitting–biosynthetic system with CO2reduction efficiencies exceeding photosynthesis

(2016) Chong Liu et al.   SCIENCE

Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation

(2016) J. M. de Ruiter et al.   ACS Catalysis

Photosynthetic water oxidation: binding and activation of substrate waters for O–O bond formation

(2015) David J. Vinyard et al.   FARADAY DISCUSSIONS

Photosynthetic water oxidation: binding and activation of substrate waters for O–O bond formation

(2015) David J. Vinyard et al.   FARADAY DISCUSSIONS

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

(2014) Jun Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalytic Water Splitting with an Iridium Carbene Complex: A Theoretical Study

(2014) Alessandro Venturini et al.   CHEMISTRY-A EUROPEAN JOURNAL

Unraveling the Mechanism of Water Oxidation Catalyzed by Nonheme Iron Complexes

(2014) Ferran Acuña-Parés et al.   CHEMISTRY-A EUROPEAN JOURNAL

Real-time Simulations of Photoinduced Coherent Charge Transfer and Proton-Coupled Electron Transfer

(2014) Thomas J. Eisenmayer et al.   CHEMPHYSCHEM

A mononuclear copper electrocatalyst for both water reduction and oxidation

(2014) Ling-Zhi Fu et al.   RSC Advances

A Biomimetic Copper Water Oxidation Catalyst with Low Overpotential

(2013) Teng Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis

(2013) Marc T. M. Koper   Chemical Science

The Artificial Leaf

(2012) Daniel G. Nocera   ACCOUNTS OF CHEMICAL RESEARCH

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

(2012) Aleksandr V. Marenich et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

(2012) Markus D. Kärkäs et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mononuclear Water Oxidation Catalysts

(2012) Dennis G. H. Hetterscheid et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Homogeneous water oxidation catalysts containing a single metal site

(2012) Derek J. Wasylenko et al.   CHEMICAL COMMUNICATIONS

A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

(2012) Santhanamoorthi Nachimuthu et al.   CHEMICAL PHYSICS

Light-driven water oxidation for solar fuels

(2012) Karin J. Young et al.   COORDINATION CHEMISTRY REVIEWS

Further Observations on Water Oxidation Catalyzed by Mononuclear Ru(II) Complexes

(2012) Nattawut Kaveevivitchai et al.   INORGANIC CHEMISTRY

A molecular ruthenium catalyst with water-oxidation activity comparable to that of photosystem II

(2012) Lele Duan et al.   Nature Chemistry

A soluble copper–bipyridine water-oxidation electrocatalyst

(2012) Shoshanna M. Barnett et al.   Nature Chemistry

Highly efficient and robust molecular ruthenium catalysts for water oxidation

(2012) L. Duan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reaction Mechanisms of Water Splitting and H2 Evolution by a Ru(II)-Pincer Complex Identified with Ab Initio Metadynamics Simulations

(2012) Changru Ma et al.   ACS Catalysis

Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts

(2011) José Luis Vallés-Pardo et al.   CHEMPHYSCHEM

Basic ancillary ligands promote O–O bond formation in iridium-catalyzed water oxidation: A DFT study

(2011) Laia Vilella et al.   DALTON TRANSACTIONS

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

(2011) Francesca Costanzo et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Water Oxidation by a Mononuclear Ruthenium Catalyst: Characterization of the Intermediates

(2011) Dmitry E. Polyansky et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient water oxidation catalysts based on readily available iron coordination complexes

(2011) Julio Lloret Fillol et al.   Nature Chemistry

Structural Modifications of Mononuclear Ruthenium Complexes:  A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

(2010) Lianpeng Tong et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis

(2010) Holger Dau et al.   ChemCatChem

Iridium(iii) molecular catalysts for water oxidation: the simpler the faster

(2010) Arianna Savini et al.   CHEMICAL COMMUNICATIONS

Chemical and Photochemical Water Oxidation Catalyzed by Mononuclear Ruthenium Complexes with a Negatively Charged Tridentate Ligand

(2010) Lele Duan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands

(2010) Ting Wang et al.   Journal of Chemical Theory and Computation

Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis

(2010) James D. Blakemore et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of Proton-Coupled Electron Transfer in Energy Conversion Processes

(2009) Sharon Hammes-Schiffer   ACCOUNTS OF CHEMICAL RESEARCH

Solar Fuels via Artificial Photosynthesis

(2009) Devens Gust et al.   ACCOUNTS OF CHEMICAL RESEARCH

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

(2009) Jun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory

(2009) Maylis Orio et al.   PHOTOSYNTHESIS RESEARCH

Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo–copper(II) complex

(2008) Mireia Güell et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Car−Parrinello MD Simulations for the Na+−Phenylalanine Complex in Aqueous Solution

(2008) Francesca Costanzo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

One Site is Enough. Catalytic Water Oxidation by [Ru(tpy)(bpm)(OH2)]2+and [Ru(tpy)(bpz)(OH2)]2+

(2008) Javier J. Concepcion et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism and energy diagram for O-O bond formation in the oxygen-evolving complex in photosystem II

(2007) P. E.M Siegbahn   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES