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Environment of Metal–O–Fe Bonds Enabling High Activity in CO2 Reduction on Single Metal Atoms and on Supported Nanoparticles

Journal of the American Chemical Society, 2021-04, Vol.143 (14), p.5540-5549

2021

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Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase

Angewandte Chemie (International ed.), 2021-01, Vol.60 (1), p.290-296

International ed. in English, 2021

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Low-Temperature Oxidation of Methanol to Formaldehyde on a Model Single-Atom Catalyst: Pd Atoms on Fe3O4(001)

ACS catalysis, 2019-10, Vol.9 (12), p.10977-10982

2019

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Putting error bars on density functional theory

Scientific reports, 2024-08, Vol.14 (1), p.20219-12, Article 20219

2024

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Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

ACS catalysis, 2020-08, Vol.10 (16), p.9236-9260

2020

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Tuning oxygen electrocatalysis via strain on LaNiO3(001) (This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United Stat

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (9), p.4738-4745

2019

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Modality-Tunable Exfoliated N‑Doped Graphene as Effective Electrolyte Additive for High-Performance Lithium–Sulfur Batteries

ACS applied materials & interfaces, 2024-10, Vol.16 (40), p.53950-53962

2024

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Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Catalysis science & technology, 2022-01, Vol.12 (1), p.12-37

2022

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Understanding the Role of Metal and Molecular Structure on the Electrocatalytic Hydrogenation of Oxygenated Organic Compounds

ACS catalysis, 2019-11, Vol.9 (11), p.9964-9972

2019

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Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Scientific reports, 2017-03, Vol.7 (1), p.43482-10, Article 43482

2017

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Perspectives on van der Waals Density Functionals: The Case of TiS2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (47), p.9867-9876

2020

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A first-principles study of Pt thin films on SrTiO3(100): Support effects on CO adsorption

The Journal of chemical physics, 2015-03, Vol.142 (12), p.124704-124704

2015

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Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms

ACS catalysis, 2019-09, Vol.9 (9), p.7876-7887

2019

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Selective acetylene hydrogenation over single metal atoms supported on Fe 3 O 4 (001): A first-principle study

The Journal of chemical physics, 2020-04, Vol.152 (15), p.154703

2020

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Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane

ACS catalysis, 2023-06, Vol.13 (12), p.8219-8236

2023

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Tuning oxygen electrocatalysis via strain on LaNiO 3 (001)

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (9), p.4738-4745

2019

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Mechanistic Understanding of Catalytic Conversion of Ethanol to 1‑Butene over 2D-Pillared MFI Zeolite

Journal of physical chemistry. C, 2020-12, Vol.124 (52), p.28437-28447

2020

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Selective acetylene hydrogenation over single metal atoms supported on Fe3O4(001): A first-principle study

The Journal of chemical physics, 2020-04, Vol.152 (15), p.154703-154703

2020

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Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

Journal of the American Chemical Society, 2024-03, Vol.146 (12), p.8280-8297

2024

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STM and DFT studies of CO2 adsorption on O-Cu(100) surface

Surface science, 2019-01, Vol.679, p.50-55

2019

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A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface

Surface science, 2014-11, Vol.629, p.28-34

2014

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Environment of Metal-O-Fe Bonds Enabling High Activity in CO 2 Reduction on Single Metal Atoms and on Supported Nanoparticles

Journal of the American Chemical Society, 2021-04, Vol.143 (14), p.5540-5549

2021

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Erratum: Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Scientific reports, 2017-05, Vol.7 (1), p.46647-1, Article 46647

2017

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Electronic and magnetic properties of epitaxial SrRhO3 films

Physical review. B, 2017-06, Vol.95 (24), p.245121

2017

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Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase

Angewandte Chemie, 2021-01, Vol.133 (1), p.294-300

2021

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Environment of Metal–O–Fe Bonds Enabling High Activity in CO2 Reduction on Single Metal Atoms and on Supported Nanoparticles

Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase

Low-Temperature Oxidation of Methanol to Formaldehyde on a Model Single-Atom Catalyst: Pd Atoms on Fe3O4(001)

Putting error bars on density functional theory

Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

Modality-Tunable Exfoliated N‑Doped Graphene as Effective Electrolyte Additive for High-Performance Lithium–Sulfur Batteries

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Understanding the Role of Metal and Molecular Structure on the Electrocatalytic Hydrogenation of Oxygenated Organic Compounds

Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Perspectives on van der Waals Density Functionals: The Case of TiS2

A first-principles study of Pt thin films on SrTiO3(100): Support effects on CO adsorption

Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms

Selective acetylene hydrogenation over single metal atoms supported on Fe 3 O 4 (001): A first-principle study

Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane

Tuning oxygen electrocatalysis via strain on LaNiO 3 (001)

Mechanistic Understanding of Catalytic Conversion of Ethanol to 1‑Butene over 2D-Pillared MFI Zeolite

Selective acetylene hydrogenation over single metal atoms supported on Fe3O4(001): A first-principle study

Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

STM and DFT studies of CO2 adsorption on O-Cu(100) surface

A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface

Environment of Metal-O-Fe Bonds Enabling High Activity in CO 2 Reduction on Single Metal Atoms and on Supported Nanoparticles

Erratum: Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Electronic and magnetic properties of epitaxial SrRhO3 films

Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase

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