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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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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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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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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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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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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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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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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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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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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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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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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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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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Generative Adversarial Networks for Crystal Structure Prediction

ACS central science, 2020-08, Vol.6 (8), p.1412-1420

2020

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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, Article 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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Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore

Journal of cheminformatics, 2024-07, Vol.16 (1), p.83-10, Article 83

2024

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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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Entropy and the driving force for the filling of carbon nanotubes with water

Proceedings of the National Academy of Sciences - PNAS, 2011-07, Vol.108 (29), p.11794-11798

2011

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The Role of Adsorbed CN and Cl on an Au Electrode for Electrochemical CO2 Reduction

ACS catalysis, 2018-02, Vol.8 (2), p.1178-1185

2018

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Critical Role of Crystal Water for a Layered Cathode Material in Sodium Ion Batteries

Chemistry of materials, 2015-05, Vol.27 (10), p.3721-3725

2015

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Strengthening effect of single-atomic-layer graphene in metal-graphene nanolayered composites

Nature communications, 2013, Vol.4 (1), p.2114-2114, Article 2114

2013

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

Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention

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

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

Machine learning for renewable energy materials

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

Hydrated Intercalation for High‐Performance Aqueous Zinc Ion Batteries

Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning

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

On the Theory of Organic Catalysis “on Water”

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

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

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

Generative Adversarial Networks for Crystal Structure Prediction

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

Understanding the Effects of Au Morphology on CO2 Electrocatalysis

Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore

Artificial neural network for the configuration problem in solids

Entropy and the driving force for the filling of carbon nanotubes with water

The Role of Adsorbed CN and Cl on an Au Electrode for Electrochemical CO2 Reduction

Critical Role of Crystal Water for a Layered Cathode Material in Sodium Ion Batteries

Strengthening effect of single-atomic-layer graphene in metal-graphene nanolayered composites

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