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Heterometallic antenna–reactor complexes for photocatalysis

Proceedings of the National Academy of Sciences - PNAS, 2016-08, Vol.113 (32), p.8916-8920

2016

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Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni2P from Nonmetal Surface Doping Interpreted via Machine Learning

Journal of the American Chemical Society, 2018-04, Vol.140 (13), p.4678-4683

2018

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Why Do We Use the Materials and Operating Conditions We Use for Heterogeneous (Photo)Electrochemical Water Splitting?

ACS catalysis, 2020-10, Vol.10 (19), p.11177-11234

2020

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Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar

The Journal of chemical physics, 2023-11, Vol.159 (19)

2023

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Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces

ACS catalysis, 2017-11, Vol.7 (11), p.7718-7725

2017

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Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4105-4121

2021

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Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N2 Dissociation Catalysts: Functionalizing a Plasmon-Active Metal

ACS nano, 2016-02, Vol.10 (2), p.2940-2949

2016

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Unraveling Oxygen Evolution on Iron-Doped β‑Nickel Oxyhydroxide: The Key Role of Highly Active Molecular-like Sites

Journal of the American Chemical Society, 2019-01, Vol.141 (1), p.693-705

2019

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Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory

Journal of the American Chemical Society, 2021-04, Vol.143 (16), p.6152-6164

2021

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Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Oxide Ferroelectrics

Nano letters, 2014-11, Vol.14 (11), p.6711-6717

2014

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Facet-Independent Oxygen Evolution Activity of Pure β‑NiOOH: Different Chemistries Leading to Similar Overpotentials

Journal of the American Chemical Society, 2020-02, Vol.142 (7), p.3600-3612

2020

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Self-assembling of formic acid on the partially oxidized p(2 × 1) Cu(110) surface reconstruction at low coverages

The Journal of chemical physics, 2019-01, Vol.150 (4), p.041720-041720

2019

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Charting C–C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction theory

Proceedings of the National Academy of Sciences - PNAS, 2022-11, Vol.119 (44), p.1-e2202931119

2022

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Excited-State N2 Dissociation Pathway on Fe-Functionalized Au

Journal of the American Chemical Society, 2017-03, Vol.139 (12), p.4390-4398

2017

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Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface

The journal of physical chemistry letters, 2014-10, Vol.5 (19), p.3408-3414

2014

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Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water

Journal of the American Chemical Society, 2023-06, Vol.145 (23), p.12561-12575

2023

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Effects of the Aqueous Environment on the Stability and Chemistry of β‑NiOOH Surfaces

Chemistry of materials, 2018-08, Vol.30 (15), p.5205-5219

2018

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Noninnocent Influence of Host β‑NiOOH Redox Activity on Transition-Metal Dopants’ Efficacy as Active Sites in Electrocatalytic Water Oxidation

ACS catalysis, 2020-02, Vol.10 (4), p.2720-2734

2020

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Ferroelectrically driven spatial carrier density modulation in graphene

Nature communications, 2015-01, Vol.6 (1), p.6136-6136, Article 6136

2015

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Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods

The journal of physical chemistry letters, 2022-11, Vol.13 (44), p.10282-10290

2022

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Plasmonic Photocatalysis of Nitrous Oxide into N2 and O2 Using Aluminum–Iridium Antenna–Reactor Nanoparticles

ACS nano, 2019-07, Vol.13 (7), p.8076-8086

2019

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Charting C-C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory

Proceedings of the National Academy of Sciences - PNAS, 2022-11, Vol.119 (44), p.e2202931119

2022

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Plasmonic Photocatalysis of Nitrous Oxide into N 2 and O 2 Using Aluminum-Iridium Antenna-Reactor Nanoparticles

ACS nano, 2019-07, Vol.13 (7), p.8076-8086

2019

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Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts

Nature energy, 2020-01, Vol.5 (1), p.61-70

2020

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Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO2 Cluster from Embedded Multiconfigurational Excited-State Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (23), p.4998-5013

2021

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Heterometallic antenna–reactor complexes for photocatalysis

Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni2P from Nonmetal Surface Doping Interpreted via Machine Learning

Why Do We Use the Materials and Operating Conditions We Use for Heterogeneous (Photo)Electrochemical Water Splitting?

Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar

Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces

Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds

Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N2 Dissociation Catalysts: Functionalizing a Plasmon-Active Metal

Unraveling Oxygen Evolution on Iron-Doped β‑Nickel Oxyhydroxide: The Key Role of Highly Active Molecular-like Sites

Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory

Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Oxide Ferroelectrics

Facet-Independent Oxygen Evolution Activity of Pure β‑NiOOH: Different Chemistries Leading to Similar Overpotentials

Self-assembling of formic acid on the partially oxidized p(2 × 1) Cu(110) surface reconstruction at low coverages

Charting C–C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction theory

Excited-State N2 Dissociation Pathway on Fe-Functionalized Au

Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface

Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water

Effects of the Aqueous Environment on the Stability and Chemistry of β‑NiOOH Surfaces

Noninnocent Influence of Host β‑NiOOH Redox Activity on Transition-Metal Dopants’ Efficacy as Active Sites in Electrocatalytic Water Oxidation

Ferroelectrically driven spatial carrier density modulation in graphene

Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods

Plasmonic Photocatalysis of Nitrous Oxide into N2 and O2 Using Aluminum–Iridium Antenna–Reactor Nanoparticles

Charting C-C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory

Plasmonic Photocatalysis of Nitrous Oxide into N 2 and O 2 Using Aluminum-Iridium Antenna-Reactor Nanoparticles

Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts

Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO2 Cluster from Embedded Multiconfigurational Excited-State Theory

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