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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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Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1838-1845

2013

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Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

Journal of the American Chemical Society, 2010-12, Vol.132 (51), p.18214-18222

2010

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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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Origin and Activity of Gold Nanoparticles as Aerobic Oxidation Catalysts in Aqueous Solution

Journal of the American Chemical Society, 2011-06, Vol.133 (25), p.9938-9947

2011

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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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Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

Accounts of chemical research, 2020-10, Vol.53 (10), p.2119-2129

2020

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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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Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings

Journal of the American Chemical Society, 2011-10, Vol.133 (39), p.15743-15752

2011

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Metal boride better than Pt: HCP Pd2B as a superactive hydrogen evolution reaction catalyst

Energy & environmental science, 2019-01, Vol.12 (10), p.3099-3105

2019

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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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Reaction Network of Layer-to-Tunnel Transition of MnO2

Journal of the American Chemical Society, 2016-04, Vol.138 (16), p.5371-5379

2016

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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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Oxygen Evolution Activity on NiOOH Catalysts: Four-Coordinated Ni Cation as the Active Site and the Hydroperoxide Mechanism

ACS catalysis, 2020-02, Vol.10 (4), p.2581-2590

2020

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Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

Journal of the American Chemical Society, 2008-08, Vol.130 (33), p.10996-11004

2008

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Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

Journal of the American Chemical Society, 2010-09, Vol.132 (37), p.13008-13015

2010

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

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

2018

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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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Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition

Journal of the American Chemical Society, 2015-09, Vol.137 (35), p.11532-11539

2015

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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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Stochastic surface walking method for crystal structure and phase transition pathway prediction

Physical chemistry chemical physics : PCCP, 2014-09, Vol.16 (33), p.17845-17856

2014

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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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Reaction sampling and reactivity prediction using the stochastic surface walking method

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.2757-2769

2015

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Proton-Promoted Electron Transfer in Photocatalysis: Key Step for Photocatalytic Hydrogen Evolution on Metal/Titania Composites

ACS catalysis, 2017-04, Vol.7 (4), p.2744-2752

2017

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

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

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

Origin and Activity of Gold Nanoparticles as Aerobic Oxidation Catalysts in Aqueous Solution

Heterogeneous catalysis from structure to activity via SSW-NN method

Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

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

Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings

Metal boride better than Pt: HCP Pd2B as a superactive hydrogen evolution reaction catalyst

LASP: Fast global potential energy surface exploration

Reaction Network of Layer-to-Tunnel Transition of MnO2

Machine learning potential era of zeolite simulation

Oxygen Evolution Activity on NiOOH Catalysts: Four-Coordinated Ni Cation as the Active Site and the Hydroperoxide Mechanism

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

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

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

Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition

Atomic structure of boron resolved using machine learning and global sampling

Stochastic surface walking method for crystal structure and phase transition pathway prediction

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

Reaction sampling and reactivity prediction using the stochastic surface walking method

Proton-Promoted Electron Transfer in Photocatalysis: Key Step for Photocatalytic Hydrogen Evolution on Metal/Titania Composites

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