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Deciphering and Suppressing Over‐Oxidized Nitrogen in Nickel‐Catalyzed Urea Electrolysis

Angewandte Chemie (International ed.), 2021-12, Vol.60 (51), p.26656-26662

International ed. in English, 2021

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Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation

Nature communications, 2022-05, Vol.13 (1), p.2716-2716, Article 2716

2022

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LASP: Fast global potential energy surface exploration

Wiley interdisciplinary reviews. Computational molecular science, 2019-11, Vol.9 (6), p.e1415-n/a

2019

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Machine learning potential era of zeolite simulation

Chemical science (Cambridge), 2022-05, Vol.13 (18), p.555-568

2022

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Heterogeneous catalysis from structure to activity via SSW-NN method

The Journal of chemical physics, 2019-08, Vol.151 (5)

2019

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Steering the Glycerol Electro‐Reforming Selectivity via Cation–Intermediate Interactions

Angewandte Chemie (International ed.), 2022-03, Vol.61 (11), p.e202113362-n/a

International ed. in English, 2022

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Atomic structure of boron resolved using machine learning and global sampling

Chemical science (Cambridge), 2018-12, Vol.9 (46), p.8644-8655

2018

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Accelerated active phase transformation of NiO powered by Pt single atoms for enhanced oxygen evolution reaction

Chemical science (Cambridge), 2018-09, Vol.9 (33), p.6803-6812

2018

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Massively parallelization strategy for material simulation using high‐dimensional neural network potential

Journal of computational chemistry, 2019-04, Vol.40 (10), p.1091-1096

2019

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An optimal Fe–C coordination ensemble for hydrocarbon chain growth: a full Fischer–Tropsch synthesis mechanism from machine learning

Chemical science (Cambridge), 2023-09, Vol.14 (35), p.9461-9475

2023

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Improving the performance of phase-change memory by grain refinement

Journal of applied physics, 2020-08, Vol.128 (7)

2020

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Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration

The Journal of chemical physics, 2020-03, Vol.152 (9), p.094703-094703

2020

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Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (44), p.27752-27757

2018

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Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu

The Journal of chemical physics, 2017-10, Vol.147 (15), p.152706-152706

2017

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Ligand vacancy channels in pillared inorganic-organic hybrids for electrocatalytic organic oxidation with enzyme-like activities

Nature communications, 2023-03, Vol.14 (1), p.1184-1184, Article 1184

2023

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Unraveling different influences of the fraction of the tetragonal phase in oxide films on the corrosion resistance of Zr alloys from the phase transition mechanism

Physical chemistry chemical physics : PCCP, 2023-03, Vol.25 (12), p.8934-8947

2023

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Small molecule-mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory

Journal of computational chemistry, 2014-01, Vol.35 (1), p.70-81

2014

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Structure and Dynamics of Energy Materials from Machine Learning Simulations: A Topical Review

Chinese journal of chemistry, 2021-11, Vol.39 (11), p.3144-3154

2021

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Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study

ACS catalysis, 2018-08, Vol.8 (8), p.7270-7278

2018

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Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (47), p.32125-32131

2017

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Active Site Revealed for Water Oxidation on Electrochemically Induced δ-MnO2: Role of Spinel-to-Layer Phase Transition

Journal of the American Chemical Society, 2018-02, Vol.140 (5), p.1783-1792

2018

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Automated search for optimal surface phases (ASOPs) in grand canonical ensemble powered by machine learning

The Journal of chemical physics, 2022-03, Vol.156 (9), p.094104-094104

2022

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Destruction and preservation of nonstoichiometric ZnCr oxide catalyst from machine-learning simulation

Journal of catalysis, 2023-10, Vol.426, p.294-300

2023

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Recognition of Surface Oxygen Intermediates on NiFe Oxyhydroxide Oxygen-Evolving Catalysts by Homogeneous Oxidation Reactivity

Journal of the American Chemical Society, 2021-01, Vol.143 (3), p.1493-1502

2021

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Glucose to 5‑Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

Journal of the American Chemical Society, 2019-12, Vol.141 (51), p.20525-20536

2019

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Deciphering and Suppressing Over‐Oxidized Nitrogen in Nickel‐Catalyzed Urea Electrolysis

Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation

LASP: Fast global potential energy surface exploration

Machine learning potential era of zeolite simulation

Heterogeneous catalysis from structure to activity via SSW-NN method

Steering the Glycerol Electro‐Reforming Selectivity via Cation–Intermediate Interactions

Atomic structure of boron resolved using machine learning and global sampling

Accelerated active phase transformation of NiO powered by Pt single atoms for enhanced oxygen evolution reaction

Massively parallelization strategy for material simulation using high‐dimensional neural network potential

An optimal Fe–C coordination ensemble for hydrocarbon chain growth: a full Fischer–Tropsch synthesis mechanism from machine learning

Improving the performance of phase-change memory by grain refinement

Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration

Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts

Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu

Ligand vacancy channels in pillared inorganic-organic hybrids for electrocatalytic organic oxidation with enzyme-like activities

Unraveling different influences of the fraction of the tetragonal phase in oxide films on the corrosion resistance of Zr alloys from the phase transition mechanism

Small molecule-mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory

Structure and Dynamics of Energy Materials from Machine Learning Simulations: A Topical Review

Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions

Active Site Revealed for Water Oxidation on Electrochemically Induced δ-MnO2: Role of Spinel-to-Layer Phase Transition

Automated search for optimal surface phases (ASOPs) in grand canonical ensemble powered by machine learning

Destruction and preservation of nonstoichiometric ZnCr oxide catalyst from machine-learning simulation

Recognition of Surface Oxygen Intermediates on NiFe Oxyhydroxide Oxygen-Evolving Catalysts by Homogeneous Oxidation Reactivity

Glucose to 5‑Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

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