Jiayan Xu (0000-0001-9897-5778)

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Princeton University Princeton Neuroscience Institute: Princeton, NJ, US

2023-04 to present | Postdoctoral Research Associate (Chemistry)

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Jiayan Xu

Queen's University Belfast: Belfast, Belfast, GB

2019-09 to 2023-07 | Ph.D. Student (School of Chemistry and Chemical Engineering)

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Jiayan Xu

East China University of Science and Technology: Shanghai, Shanghai, CN

2015-09 to 2019-06 | B.Eng. (School of Chemistry and Molecular Engineering)

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Jiayan Xu

Leveraging Machine Learning Potentials for In-Situ Searching of Active sites in Heterogeneous Catalysis

Precision Chemistry

2024-11-25 | Journal article

DOI: 10.1021/prechem.4c00051

Contributors: Xiran Cheng; Chenyu Wu; Jiayan Xu; Yulan Han; Wenbo Xie; P. Hu

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Comprehensive understanding of ethylene epoxidation on copper catalysts: a microkinetic study with coverage effects

Catalysis Science & Technology

2024-09-21 | Journal article | Author

DOI: 10.1039/d4cy00617h

SOURCE-WORK-ID:

c3095fe9-5e02-4275-ab75-20d2b78baf4a

EID:

2-s2.0-85201154648

Contributors: Zhuozheng Wang; Wenbo Xie; Yarong Xu; Yulan Han; Jiayan Xu; P. Hu

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Queen's University Belfast - PURE

Unravelling the impact of metal dopants and oxygen vacancies on syngas conversion over oxides: a machine learning-accelerated study of CO activation on Cr-doped ZnO surfaces

ACS Catalysis

2023-11-17 | Journal article | Author

DOI: 10.1021/acscatal.3c03648

SOURCE-WORK-ID:

ab98e60f-b6c8-47e8-b17f-e1ae6236f80f

EID:

2-s2.0-85178160069

Contributors: Yulan Han; Jiayan Xu; Wenbo Xie; Zhuozheng Wang; P. Hu

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Queen's University Belfast - PURE

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DeePMD-kit v2: a software package for deep potential models

Journal of Chemical Physics

2023-08-07 | Journal article | Author

DOI: 10.1063/5.0155600

SOURCE-WORK-ID:

a85cef37-77ba-4151-b422-598af628e1f2

PMID: 37526163

EID:

2-s2.0-85166158159

Contributors: Jinzhe Zeng; Duo Zhang; Denghui Lu; Pinghui Mo; Zeyu Li; Yixiao Chen; Marián Rynik; Li’ang Huang; Ziyao Li; Shaochen Shi et al.

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Queen's University Belfast - PURE

Insights into coverage-affected selective catalytic oxidation of ethylene on Ag(111) from comprehensive microkinetic analyses

Catalysis Science & Technology

2023-06-21 | Journal article | Author

DOI: 10.1039/d2cy01477g

SOURCE-WORK-ID:

05a86b79-9129-4b65-92fd-e1e412e2708f

EID:

2-s2.0-85164237623

Contributors: Zhuozheng Wang; Wenbo Xie; Yarong Xu; Menglei Jia; Jiayan Xu; P. Hu

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Queen's University Belfast - PURE

Comprehensive study of oxygen vacancies on the catalytic performance of ZnO for CO/H2 activation using machine learning-accelerated first-principles simulations

ACS Catalysis

2023-04-21 | Journal article | Author

DOI: 10.1021/acscatal.3c00658

SOURCE-WORK-ID:

b79559b9-a203-4d0b-b093-57ab0fdef835

EID:

2-s2.0-85151343230

Contributors: Yulan Han; Jiayan Xu; Wenbo Xie; Zhuozheng Wang; P. Hu

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Queen's University Belfast - PURE

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Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand-Canonical Monte Carlo

ACS Catalysis

2022-12-16 | Journal article

DOI: 10.1021/acscatal.2c03976

Contributors: Jiayan Xu; Wenbo Xie; Yulan Han; P. Hu

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Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

2022-08-08 | Preprint

DOI: 10.26434/chemrxiv-2022-mwf0b

Contributors: Jiayan Xu; Wenbo Xie; Yulan Han; Peijun Hu

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Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling

Accounts of Chemical Research

2022-05-03 | Journal article

DOI: 10.1021/acs.accounts.2c00058

Contributors: Wenbo Xie; Jiayan Xu; Jianfu Chen; Haifeng Wang; P. Hu

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Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)

The Journal of Physical Chemistry C

2022-04-28 | Journal article

DOI: 10.1021/acs.jpcc.1c10740

Contributors: Ming-Hsien Lee; Jiayan Xu; Wenbo Xie

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Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis

Physical Chemistry Chemical Physics

2021 | Journal article

DOI: 10.1039/d1cp01349a

Part of ISSN: 1463-9076

Part of ISSN: 1463-9084

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Jiayan Xu

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Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

Journal of Chemical Theory and Computation

2021-07-13 | Journal article

DOI: 10.1021/acs.jctc.1c00261

Part of ISSN: 1549-9618

Part of ISSN: 1549-9626

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Jiayan Xu

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Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

ACS Catalysis

2021-04-02 | Journal article

DOI: 10.1021/acscatal.0c05345

Part of ISSN: 2155-5435

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Jiayan Xu

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An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories

Physical Chemistry Chemical Physics

2020 | Journal article

DOI: 10.1039/d0cp03852k

Part of ISSN: 1463-9076

Part of ISSN: 1463-9084

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Jiayan Xu

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Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors

The Journal of Physical Chemistry C

2019-11-27 | Journal article

DOI: 10.1021/acs.jpcc.9b08939

Part of ISSN: 1932-7447

Part of ISSN: 1932-7455

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Jiayan Xu

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Review activity for Journal of chemical physics. (1)

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Jiayan Xu

https://orcid.org/0000-0001-9897-5778

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Employment (1)

Princeton University Princeton Neuroscience Institute: Princeton, NJ, US

Education and qualifications (2)

Queen's University Belfast: Belfast, Belfast, GB

East China University of Science and Technology: Shanghai, Shanghai, CN

Works (15)

Leveraging Machine Learning Potentials for In-Situ Searching of Active sites in Heterogeneous Catalysis

Comprehensive understanding of ethylene epoxidation on copper catalysts: a microkinetic study with coverage effects

Unravelling the impact of metal dopants and oxygen vacancies on syngas conversion over oxides: a machine learning-accelerated study of CO activation on Cr-doped ZnO surfaces

DeePMD-kit v2: a software package for deep potential models

Insights into coverage-affected selective catalytic oxidation of ethylene on Ag(111) from comprehensive microkinetic analyses

Comprehensive study of oxygen vacancies on the catalytic performance of ZnO for CO/H2 activation using machine learning-accelerated first-principles simulations

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand-Canonical Monte Carlo

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling

Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)

Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories

Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors

Peer review (1 review for 1 publication/grant)