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On the mechanism of electrochemical ammonia synthesis on the Ru catalyst

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (13), p.9161-9166

2016

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Carbon nanofluidics of rapid water transport for energy applications

Chemical Society reviews, 2014-01, Vol.43 (2), p.565-576

2014

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Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO

ACS catalysis, 2015-09, Vol.5 (9), p.5089-5096

2015

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Understanding potential-dependent competition between electrocatalytic dinitrogen and proton reduction reactions

Nature communications, 2021-07, Vol.12 (1), p.4353-4353, Article 4353

2021

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Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention

JACS Au, 2021-10, Vol.1 (10), p.1612-1620

2021

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Machine-enabled inverse design of inorganic solid materials: promises and challenges

Chemical science (Cambridge), 2020-05, Vol.11 (19), p.4871-4881

2020

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TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4

ACS energy letters, 2017-05, Vol.2 (5), p.969-975

2017

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Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline

ACS catalysis, 2018-08, Vol.8 (8), p.7517-7525

2018

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Machine learning for renewable energy materials

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (29), p.1796-17117

2019

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On the mechanism of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (39), p.17505-17510

2011

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Hydrated Intercalation for High‐Performance Aqueous Zinc Ion Batteries

Advanced energy materials, 2019-04, Vol.9 (14), p.n/a

2019

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Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (7), p.5000-5005

2015

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Stability, Molecular Sieving, and Ion Diffusion Selectivity of a Lamellar Membrane from Two-Dimensional Molybdenum Disulfide

Nano letters, 2017-04, Vol.17 (4), p.2342-2348

2017

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Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications

Topics in catalysis, 2022-02, Vol.65 (1-4), p.208-214

2022

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A local environment descriptor for machine-learned density functional theory at the generalized gradient approximation level

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241742-241742

2018

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Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C–H Bond Functionalization

Journal of the American Chemical Society, 2012-10, Vol.134 (42), p.17778-17788

2012

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On the Theory of Organic Catalysis “on Water”

Journal of the American Chemical Society, 2007-05, Vol.129 (17), p.5492-5502

2007

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Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (32), p.21095-21104

2018

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Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

Nature communications, 2022-04, Vol.13 (1), p.2087-2087, Article 2087

2022

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Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning

Journal of the American Chemical Society, 2020-11, Vol.142 (44), p.18836-18843

2020

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Controlling hot electron flux and catalytic selectivity with nanoscale metal-oxide interfaces

Nature communications, 2021-01, Vol.12 (1), p.40-11, Article 40

2021

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Precise atom-to-atom mapping for organic reactions via human-in-the-loop machine learning

Nature communications, 2024-03, Vol.15 (1), p.2250-2250

2024

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Understanding the Effects of Au Morphology on CO2 Electrocatalysis

Journal of physical chemistry. C, 2018-03, Vol.122 (8), p.4274-4280

2018

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Artificial neural network for the configuration problem in solids

The Journal of chemical physics, 2017-02, Vol.146 (6), p.064103-064103

2017

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Highly stable two-dimensional bismuth metal-organic frameworks for efficient electrochemical reduction of CO2

Applied catalysis. B, Environmental, 2020-11, Vol.277, p.119241, Article 119241

2020

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On the mechanism of electrochemical ammonia synthesis on the Ru catalyst

Carbon nanofluidics of rapid water transport for energy applications

Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO

Understanding potential-dependent competition between electrocatalytic dinitrogen and proton reduction reactions

Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention

Machine-enabled inverse design of inorganic solid materials: promises and challenges

TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4

Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline

Machine learning for renewable energy materials

On the mechanism of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons

Hydrated Intercalation for High‐Performance Aqueous Zinc Ion Batteries

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

Stability, Molecular Sieving, and Ion Diffusion Selectivity of a Lamellar Membrane from Two-Dimensional Molybdenum Disulfide

Classifying Intermetallic Tetragonal Phase of All-d-Metal Heusler Alloys for Catalysis Applications

A local environment descriptor for machine-learned density functional theory at the generalized gradient approximation level

Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C–H Bond Functionalization

On the Theory of Organic Catalysis “on Water”

Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning

Controlling hot electron flux and catalytic selectivity with nanoscale metal-oxide interfaces

Precise atom-to-atom mapping for organic reactions via human-in-the-loop machine learning

Understanding the Effects of Au Morphology on CO2 Electrocatalysis

Artificial neural network for the configuration problem in solids

Highly stable two-dimensional bismuth metal-organic frameworks for efficient electrochemical reduction of CO2

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