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A coordination-based model for transition metal alloy nanoparticles

Nanoscale, 2019-03, Vol.11 (10), p.4438-4452

2019

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Predicting the work function of 2D MXenes using machine-learning methods

JPhys Energy, 2023-07, Vol.5 (3), p.34005

2023

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Molecule Confined Isolated Metal Sites Enable the Electrocatalytic Synthesis of Hydrogen Peroxide

Advanced materials (Weinheim), 2022-06, Vol.34 (25), p.e2104891-n/a

2022

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Investigating the impact of dynamic structural changes of Au/rutile catalysts on the catalytic activity of CO oxidation

Carbon energy, 2024-04, Vol.6 (4), p.n/a

2024

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Strong Metal–Support Interaction Boosts Activity, Selectivity, and Stability in Electrosynthesis of H2O2

Journal of the American Chemical Society, 2022-02, Vol.144 (5), p.2255-2263

2022

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Machine‐Learning‐Assisted Discovery of Mechanosynthesized Lead‐Free Metal Halide Perovskites for the Oxidative Photocatalytic Cleavage of Alkenes

Advanced science, 2024-08, Vol.11 (29), p.e2309714-n/a

2024

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Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (38), p.2222-2234

2021

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Revealing the Synergy between Oxide and Alloy Phases on the Performance of Bimetallic In–Pd Catalysts for CO2 Hydrogenation to Methanol

ACS catalysis, 2019-04, Vol.9 (4), p.3399-3412

2019

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Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision

The journal of physical chemistry letters, 2019-04, Vol.10 (8), p.1852-1859

2019

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H2O and CO2 surface contamination of the lithium garnet Li7La3Zr2O12 solid electrolyte

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-03, Vol.10 (9), p.4960-4973

2022

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Strong Metal–Support Interaction for 2D Materials: Application in Noble Metal/TiB2 Heterointerfaces and their Enhanced Catalytic Performance for Formic Acid Dehydrogenation

Advanced materials (Weinheim), 2021-08, Vol.33 (32), p.n/a

2021

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Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities

The Journal of chemical physics, 2020-03, Vol.152 (9), p.094701-094701

2020

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Manipulating Intermediates at the Au–TiO2 Interface over InP Nanopillar Array for Photoelectrochemical CO2 Reduction

ACS catalysis, 2021-09, Vol.11 (18), p.11416-11428

2021

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Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights

The Journal of chemical physics, 2020-03, Vol.152 (9), p.094702-094702

2020

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Synthesizing High‐Volume Chemicals from CO2 without Direct H2 Input

ChemSusChem, 2020-12, Vol.13 (23), p.6066-6089

2020

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The design and optimization of heterogeneous catalysts using computational methods

Catalysis science & technology, 2024-02, Vol.14 (3), p.515-532

2024

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Tuning the Work Function of MXene via Surface Functionalization

ACS applied materials & interfaces, 2023-12

2023

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Data-driven methods to predict the stability metrics of catalytic nanoparticles

Current opinion in chemical engineering, 2022-06, Vol.36, p.100797, Article 100797

2022

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Strong Metal-Support Interaction Boosts Activity, Selectivity, and Stability in Electrosynthesis of H 2 O 2

Journal of the American Chemical Society, 2022-02, Vol.144 (5), p.2255-2263

2022

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Microkinetic Modeling of Propene Combustion on a Stepped, Metallic Palladium Surface and the Importance of Oxygen Coverage

ACS catalysis, 2022-02, Vol.12 (3), p.1742-1757

2022

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Separation of toluene from n-heptane using monocationic and dicationic ionic liquids

Fluid phase equilibria, 2013-03, Vol.342, p.75-81

2013

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Accelerated Approach toward Predicting Coverage-Dependent Surface Free Energies on Transition-Metal Surfaces

Journal of physical chemistry. C, 2024-05, Vol.128 (22), p.8931-8946

2024

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H 2 O and CO 2 surface contamination of the lithium garnet Li 7 La 3 Zr 2 O 12 solid electrolyte

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-03, Vol.10 (9), p.4960-4973

2022

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Generalized Principles for the Descriptor-Based Design of Supported Gold Catalysts

ACS catalysis, 2024-09, p.13839-13859

2024

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Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights

The Journal of chemical physics, 2020-03, Vol.152 (9)

2020

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A coordination-based model for transition metal alloy nanoparticles

Predicting the work function of 2D MXenes using machine-learning methods

Molecule Confined Isolated Metal Sites Enable the Electrocatalytic Synthesis of Hydrogen Peroxide

Investigating the impact of dynamic structural changes of Au/rutile catalysts on the catalytic activity of CO oxidation

Strong Metal–Support Interaction Boosts Activity, Selectivity, and Stability in Electrosynthesis of H2O2

Machine‐Learning‐Assisted Discovery of Mechanosynthesized Lead‐Free Metal Halide Perovskites for the Oxidative Photocatalytic Cleavage of Alkenes

Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces

Revealing the Synergy between Oxide and Alloy Phases on the Performance of Bimetallic In–Pd Catalysts for CO2 Hydrogenation to Methanol

Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision

H2O and CO2 surface contamination of the lithium garnet Li7La3Zr2O12 solid electrolyte

Strong Metal–Support Interaction for 2D Materials: Application in Noble Metal/TiB2 Heterointerfaces and their Enhanced Catalytic Performance for Formic Acid Dehydrogenation

Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities

Manipulating Intermediates at the Au–TiO2 Interface over InP Nanopillar Array for Photoelectrochemical CO2 Reduction

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights

Synthesizing High‐Volume Chemicals from CO2 without Direct H2 Input

The design and optimization of heterogeneous catalysts using computational methods

Tuning the Work Function of MXene via Surface Functionalization

Data-driven methods to predict the stability metrics of catalytic nanoparticles

Strong Metal-Support Interaction Boosts Activity, Selectivity, and Stability in Electrosynthesis of H 2 O 2

Microkinetic Modeling of Propene Combustion on a Stepped, Metallic Palladium Surface and the Importance of Oxygen Coverage

Separation of toluene from n-heptane using monocationic and dicationic ionic liquids

Accelerated Approach toward Predicting Coverage-Dependent Surface Free Energies on Transition-Metal Surfaces

H 2 O and CO 2 surface contamination of the lithium garnet Li 7 La 3 Zr 2 O 12 solid electrolyte

Generalized Principles for the Descriptor-Based Design of Supported Gold Catalysts

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights

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