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H

Haojun Jia

deep principle inc.

11H-index
41Paper Count
447Citation Count
Published Papers 18
Publication Date
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A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
errScientific Data
IF6.9
err2025-12-04
err0
errOAAI
errTaoyong Cui; Yonghong Han; Haojun Jia; Chenru Duan; Qiyuan Zhao
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AlphaNet: scaling up local-frame-based neural network interatomic potentials
errnpj Computational Materials
IF11.9
err2025-11-17
err0
errOAAI
errBangchen Yin; Jiaao Wang; Weitao Du; Pengbo Wang; Penghua Ying; Haojun Jia; Zisheng Zhang; Yuanqi Du; Carla Gomes; Chenru Duan; Graeme Henkelman; Hai Xiao
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An actor–critic algorithm to maximize the power delivered from direct methanol fuel cells
errNature Energy
IF60.1
err2025-07-14
err0
PREAI
errHongbin Xu; Yang Jeong Park; Zhichu Ren; Daniel J. Zheng; Davide Menga; Haojun Jia; Chenru Duan; Guanzhou Zhu; Yuriy Román-Leshkov; Yang Shao-Horn; Ju Li
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Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models
errAdvanced Science
IF14.1
err2025-07-13
err0
errOAAI
errQiyuan Zhao; Yunhong Han; Duo Zhang; Jiaxu Wang; Peichen Zhong; Taoyong Cui; Bangchen Yin; Yirui Cao; Haojun Jia; Chenru Duan
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errSave
Computational exploration of codoped Fe and Ru single-atom catalysts for the oxygen reduction reaction
errJOURNAL OF CATALYSIS
IF6.5
err2025-06-14
err0
PREAI
errJia, Haojun; Duan, Chenru; Terrones, Gianmarco G.; Kevlishvili, Ilia
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Optimal transport for generating transition states in chemical reactions
errNATURE MACHINE INTELLIGENCE
IF23.9
err2025-04-23
err0
errOAAI
errDuan, Chenru; Liu, Guan-Horng; Du, Yuanqi; Chen, Tianrong; Zhao, Qiyuan; Jia, Haojun; Gomes, Carla P.; Theodorou, Evangelos A.; Kulik, Heather J.
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Degradation and Failure Mechanisms of Lithium/LiNi x Co y Mn1-x-y O2 Batteries
errACS ENERGY LETTERS
IF18.2
err2025-04-15
err0
errOAAI
errGuo, J; Li, PW; Piccolo, F; Jie, YL; Jia, HJ; Cao, RG; Jiao, SH; Adelhelm, P; Xu, YL
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errSave
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
errFARADAY DISCUSSIONS
IF3.1
err2025-01-01
err0
errOAAI
errKevlishvili, Ilia; St Michel, Roland G.; Garrison, Aaron G.; Toney, Jacob W.; Adamji, Husain; Jia, Haojun; Roman-Leshkov, Yuriy; Kulik, Heather J.
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Efficient and Homogenous Precipitation of Sulfur Within a 3D Electrospun Heterocatalytic Rutile/Anatase TiO2-x Framework in Lithium-Sulfur Batteries
errADVANCED FIBER MATERIALS
IF21.3
err2024-03-18
err8
errOAAI
errFeng, Ping; Dong, Kang; Xu, Yaolin; Zhang, Xia; Jia, Haojun; Prell, Henrik; Tovar, Michael; Manke, Ingo; Liu, Fuyao; Xiang, Hengxue; Zhu, Meifang; Lu, Yan
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Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion
errACS CATALYSIS
IF13.1
err2024-02-13
err1
PREAI
errJia, Haojun; Duan, Chenru; Kevlishvili, Ilia; Nandy, Aditya; Liu, Mingjie; Kulik, Heather J.
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errSave
Benchmarking nitrous oxide adsorption and activation in metal-organic frameworks bearing coordinatively unsaturated metal centers
errJOURNAL OF MATERIALS CHEMISTRY C
IF5.1
err2024-01-01
err2
errOAAI
errPitt, Tristan A.; Jia, Haojun; Azbell, Tyler J.; Zick, Mary E.; Nandy, Aditya; Kulik, Heather J.; Milner, Phillip J.
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errSave
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2023-12-15
err12
PREAI
errDuan, Chenru; Du, Yuanqi; Jia, Haojun; Kulik, Heather J.
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errSave
Progress and Perspectives on the Development of Pouch-Type Lithium Metal Batteries
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2023-11-20
err19
PREAI
errJie, Yulin; Tang, Chao; Xu, Yaolin; Guo, Youzhang; Li, Wanxia; Chen, Yawei; Jia, Haojun; Zhang, Jing; Yang, Ming; Cao, Ruiguo; Lu, Yuhao; Cho, Jaephil; Jiao, Shuhong
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errSave
Phosphonated graphene oxide-modified polyacrylamide hydrogel electrolytes for solid-state zinc-ion batteries
errELECTROCHIMICA ACTA
IF5.6
err2022-12-01
err20
PREAI
errAbbasi, Ali; Xu, Yaolin; Abouzari-Lotf, Ebrahim; Etesami, Mohammad; Khezri, Ramin; Risse, Sebastian; Kardjilov, Nikolay; Tran, Khanh Van; Jia, Haojun; Somwangthanaroj, Anongnat; Manke, Ingo; Lu, Yan; Kheawhom, Soorathep
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errSave
Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2022-01-01
err13
errOAAI
errJia, Haojun; Nandy, Aditya; Liu, Mingjie; Kulik, Heather J.
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errSave
Ternary hypervalent silicon hydrides via lithium at high pressure
errPHYSICAL REVIEW MATERIALS
IF3.4
err2020-11-18
err5
errOAAI
errLiang, Tianxiao; Zhang, Zihan; Feng, Xiaolei; Jia, Haojun; Pickard, Chris J.; Redfern, Simon A. T.; Duan, Defang
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errSave
Piezoelectricity and dipolar polarization of group V-IV-III-VI sheets: A first-principles study
errAPPLIED SURFACE SCIENCE
IF6.9
err2019-01-01
err18
PREAI
errLi, Jin-Peng; Jia, Hao-Jun; Zhu, Dong-Ran; Wang, Xiao-Chun; Liu, Fu-Chun; Yang, Yu-Jun
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errSave
Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge and Reasoning Capability of Large Language Models
errJournal of the American Chemical Society
IF15.6
err
err0
PREAI
errJieyu Lu; Zhangde Song; Qiyuan Zhao; Yuanqi Du; Yirui Cao; Haojun Jia; Chenru Duan
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Research Directions

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Co-authors
Cooperation Journals
李菊英 cover
李菊英 (Ju Li)
H-index: 147 · Papers: 1.3K
J
Jaephil Cho
H-index: 140 · Papers: 549
Y
Yang Shao‐Horn
H-index: 137 · Papers: 791
G
Graeme Henkelman
H-index: 89 · Papers: 465
Y
Yuriy Román‐Leshkov
H-index: 78 · Papers: 299
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