List of works - John A. Keith

A Bond-Energy/Bond-Order and Populations Relationship

scientific article published on 18 July 2022

A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms

scientific article published on 30 May 2018

Alchemical Predictions for Computational Catalysis: Potential and Limitations

scientific article published on 22 September 2017

Atomic-level elucidation of the initial stages of self-assembled monolayer metallization and nanoparticle formation

scientific article published on November 2010

Elucidation of the selectivity of proton-dependent electrocatalytic CO2 reduction by fac-Re(bpy)(CO)3Cl

scientific article published on 9 October 2013

Experimental and computational study of a direct O2-coupled Wacker oxidation: water dependence in the absence of Cu salts

scientific article

Explicitly Unraveling the Roles of Counter Ions, Solvent Molecules, and Electron Correlation in Solution Phase Reaction Pathways

scientific article published on 23 September 2016

First-principles modeling of chemistry in mixed solvents: Where to go from here?

scientific article published on 01 April 2020

Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation

scientific article

Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures

scientific article published on 11 January 2012

Machine Learning-Guided Approach for Studying Solvation Environments

scientific article published on 23 December 2019

Multiscale Modeling of Au-Island Ripening on Au(100)

Oxidation of formic acid on the Pt(111) surface in the gas phase

scientific article published on 12 August 2010

Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics.

scientific article published on 27 June 2014

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

scientific article published on 04 January 2021

Quantum Chemical Analyses of BH4- and BH3 OH- Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force

scientific article published on 2 August 2017

Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals

scientific article published on 23 August 2012

Regioselective de novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism

scientific article published on 11 September 2008

Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion

scientific article

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

scientific article published in January 2014

Standard redox potentials, pKas, and hydricities of inorganic complexes under electrochemical conditions and implications for CO2 reduction

scientific article published on 11 August 2016

Structural and Substituent Group Effects on Multielectron Standard Reduction Potentials of Aromatic N-Heterocycles.

scientific article

The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry

scientific article

The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands.

scientific article published on 8 September 2007

The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation

scientific article published on 6 November 2012

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111) ⬇️

scientific article published on September 10, 2010

Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111).

scientific article published on 30 November 2010

Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2

scientific article published on 26 April 2012

Theoretical studies of potential-dependent and competing mechanisms of the electrocatalytic oxygen reduction reaction on Pt(111)

scientific article published on 01 December 2010

Thermodynamic Hydricities of Biomimetic Organic Hydride Donors.

scientific article published on 16 March 2018

Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory

scientific article published on 18 April 2014

Unraveling the Wacker oxidation mechanisms

scientific article published on 20 September 2007

Using nature's blueprint to expand catalysis with Earth-abundant metals

scientific article

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis ⬇️

scientific article published on August 15, 2012

List of works by John A. Keith

A Bond-Energy/Bond-Order and Populations Relationship

A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms

Alchemical Predictions for Computational Catalysis: Potential and Limitations

Atomic-level elucidation of the initial stages of self-assembled monolayer metallization and nanoparticle formation

Elucidation of the selectivity of proton-dependent electrocatalytic CO2 reduction by fac-Re(bpy)(CO)3Cl

Experimental and computational study of a direct O2-coupled Wacker oxidation: water dependence in the absence of Cu salts

Explicitly Unraveling the Roles of Counter Ions, Solvent Molecules, and Electron Correlation in Solution Phase Reaction Pathways

First-principles modeling of chemistry in mixed solvents: Where to go from here?

Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation

Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures

Machine Learning-Guided Approach for Studying Solvation Environments

Multiscale Modeling of Au-Island Ripening on Au(100)

Oxidation of formic acid on the Pt(111) surface in the gas phase

Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics.

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

Quantum Chemical Analyses of BH4- and BH3 OH- Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force

Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals

Regioselective de novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism

Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

Standard redox potentials, pKas, and hydricities of inorganic complexes under electrochemical conditions and implications for CO2 reduction

Structural and Substituent Group Effects on Multielectron Standard Reduction Potentials of Aromatic N-Heterocycles.

The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry

The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands.

The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111) ⬇️

Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111).

Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2

Theoretical studies of potential-dependent and competing mechanisms of the electrocatalytic oxygen reduction reaction on Pt(111)

Thermodynamic Hydricities of Biomimetic Organic Hydride Donors.

Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory

Unraveling the Wacker oxidation mechanisms

Using nature's blueprint to expand catalysis with Earth-abundant metals

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis ⬇️