陈俊-中国科学院大学-UCAS

General

Dr. Prof. Jun Chen

State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China

Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fuzhou, Fujian 350108, P. R. China

Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, P. R. China

Email: chenjun@fjirsm.ac.cn

Research Areas

Molecular Reaction Dynamics, Potential Energy Surface, Density Functional Theory

Education

2010-09--2016-07 Dalian Institute of Chemical Physics, Chinese Academy of Sciences (Ph.D.)

2006-09--2010-06 School of Chemistry and Chemical Engineering, Nanjing University (B.S.)

Experience

2020-11--present Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

2019-10--2020-07 Department of Chemistry and Chemical Biology, University of New Mexico

2016-07--2019-07 College of Chemistry and Chemical Engineering, Xiamen University

Publications

77	Sutao Lin, Rui Xiong, Jun Chen, Sen Lin Spillover Dynamics in Heterogeneous Catalysis on Single-Atom Alloys: A Theoretical Perspective WIREs Computational Molecular Science, 2025. https://doi.org/10.1002/wcms.70011

76	Xin Xu, Jun Chen, Shu Liu, Dong H. Zhang Differential Cross Sections for the Vibrationally Excited H + HOD(ν_OH=1–4) → H₂ + OD Reactions J. Phys. Chem. A, 2024, 128(48): 10395–10403. https://doi.org/10.1021/acs.jpca.4c06429
75	Yuquan Feng, Yihuang Jiang, Zhengyan Jiang, Jun Chen* A theoretical study of energy transfer between CO and CO₂ based on a full-dimensional potential energy surface Chin. J. Chem. Phys., 2024. https://doi.org/10.1063/1674-0068/cjcp2409121

74	Quan Zhou, Xiao-Min Chen, Xujie Qin, Zhe-Ning Chen, Jun Chen, Wei Zhuang* The counterintuitive aromaticity of bent metallabenzenes: a theoretical exploration Chin. Chem. Lett., 2025, 36(4): 109770. https://doi.org/10.1016/j.cclet.2024.109770
73	Xin Xu, Jun Chen, Shu Liu, Dong H. Zhang Effects of Reagent Rotational Excitation on OH + HCl → Cl + H₂O Reaction Chin. J. Chem. Phys., 2024, 37(2): 211–220. https://doi.org/10.1063/1674-0068/cjcp2401003
72	Chenchen Li, Xian Chen, Tan Jin, Tianmin Wu, Jun Chen, Wei Zhuang* Impact of Functional Groups within the Spacer Cation on the Properties of Two-Dimensional Monolayer Perovskites Nano Mater. Sci., 2024. https://doi.org/10.1016/j.nanoms.2024.02.005
71	Shu Liu, Zhaojun Zhang, Jun Chen, Dong H. Zhang Isotope effects and heavy–light–heavy reactivity oscillation in the Cl + CHD₃ reaction J. Phys. Chem. A, 2024, 128(6): 1032–1040. https://doi.org/10.1021/acs.jpca.3c07348
70	Zhenghui Tan, Jun Chen, Sen Lin Theoretical Insights into H₂ Activation and Hydrogen Spillover on Near-Surface Alloys with Embedded Single Pt Atoms ACS Catal., 2024, 14(4): 2194–2201. https://doi.org/10.1021/acscatal.3c05660
69	Jun Chen, Tan Jin, Zhe-Ning Chen, Chong Liu, Wei Zhuang Adsorption kinetics of H₂O on graphene surface based on a new potential energy surface Artif. Intell. Chem., 2024, 2: 100046. https://doi.org/10.1016/j.aichem.2024.100046
68	Xin Xu, Shu Liu, Jun Chen, Dong H. Zhang Highly vibrational excitation of reagent transforms the late-barrier H+HOD reaction into an early-barrier reaction J. Chem. Phys., 2024, 160(4): 041101. https://doi.org/10.1063/5.0187094
67	Jun Chen, Fengyan Wang, Xin Xu* A global ²A^" state potential energy surface for the Al (²P) + O₂ (³Σ_g^-) → AlO (²Σ⁺) + O (³P) reaction based on the doubly hybrid functional XYG3 J. Chem. Phys., 2023, 159(22): 224303. https://doi.org/10.1063/5.0176798
66	Xingqiang Zhan, Xian Chen, Chenchen Li, Tan Jin, Yuanxin Wang, Zhe-Ning Chen, Tianmin Wu, Jun Chen, Wei Zhuang* Can Lead-free Double Halide Perovskites Serve as Proper Photovoltaic Absorber? J. Phys. Chem. Lett., 2023, 14(48): 10784−10793. https://doi.org/10.1021/acs.jpclett.3c02663
65	Xin Xu, Jun Chen, Shu Liu* and Dong H. Zhang Differential Cross Sections for the H + H₂S → H₂ + SH Reaction: A Full-Dimensional State-to-State Quantum Dynamics Study J. Phys. Chem. A, 2023, 127(45): 9513–9519. https://doi.org/10.1021/acs.jpca.3c05844
64	Shu Liu, Jun Chen, Xiaoren Zhang and Dong H. Zhang Feshbach resonances in the F + CHD₃ → HF + CD₃ reaction Chem. Sci., 2023, 14: 7973-7979. https://doi.org/10.1039/D3SC02629A
63	Yihuang Jiang, Zaifa Shi, Jingxiong Yu, Di Wu, Jun Chen, Zichao Tang, and Lansun Zheng Low-Temperature Oxidation Reaction Processes of Cyclopentanone Unraveled by In Situ Mass Spectrometry and Theoretical Study ACS Omega*, 2023, 8(24): 22077-22087. https://doi.org/10.1021/acsomega.3c02162

62	Qingyong Meng, Junbo Chen, Jianxing Ma, Xingyu Zhang, Jun Chen Adiabatic Models for the Quantum Dynamics of Surface Scattering with Lattice Effects Phys. Chem. Chem. Phys.*, 2022, 24: 16415-16436. https://doi.org/10.1039/D2CP01560A
61	Xin Xu†, Jun Chen†, Xiaoxiao Lu, Wei Fang, Shu Liu, Dong H. Zhang* Strong Non-Arrhenius behavior at low temperatures in the OH + HCl → H₂O + Cl reaction due to resonance induced quantum tunneling Chem. Sci., 2022, 13: 7955-7961. https://doi.org/10.1039/d2sc01958b
60	Jun Chen, Wei Zhuang Theoretical Description of Water from Single-Molecule to Condensed Phase: Recent Progress on Potential Energy Surfaces and Molecular Dynamics Chin. J. Chem. Phys., 2022, 35(2): 227-241. https://doi.org/10.1063/1674-0068/cjcp2201005
59	Jun Chen†, Tan Jin†, Yihuang Jiang, Tonghao Shen, Mingjun Yang, Zhe-Ning Chen* Toward Accurate and Efficient Dynamic Computational Strategy for Heterogeneous Catalysis: Temperature-Dependent Thermodynamics and Kinetics for the Chemisorbed on-surface CO Chin. Chem. Lett., 2022, 33(11): 4936-4942. https://doi.org/10.1016/j.cclet.2022.03.080
58	Zaifa Shi, Yihuang Jiang, Jingxiong Yu, Shanjun Chen, Jun Chen, Zichao Tang, Lansun Zheng Develop the low-temperature oxidation mechanism of cyclopentane: an experimental and theoretical study Chem. Eur. J.*, 2022, 28(8): e202103546. https://doi.org/10.1002/chem.202103546
57	Chenyao Shang, Jun Chen, Xin Xu, Shu Liu, Dong H. Zhang State-to-State Quantum Dynamical Study of H + Br₂ → HBr + Br Reaction Chin. J. Chem. Phys., 2021, 34(6): 949-956.
56	Danan Lu, Jun Chen, Hua Guo, Jun Li* Vibrational energy pooling via collisions between asymmetric stretching excited CO₂: a quasi-classical trajectory study on an accurate full-dimensional potential energy surface Phys. Chem. Chem. Phys., 2021, 23(42): 24165-24174.
55	Chenyao Shang†, Jun Chen†, Xin Xu, Shu Liu, Liucheng Li, Liping Duo, Dong H. Zhang A quantum wave packet study of the H + Br₂ → HBr + Br reaction on a new ab initio potential energy surface J. Phys. Chem. A, 2021, 125(33): 7289-7296.
54	Yishan Yang, Jing Lyu, Jun Chen, Jianhe Liao, Xuetong Zhang Flame-Retardant Host-Guest Films for Efficient Thermal Management of Cryogenic Devices Adv. Funct. Mater., 2021, 31(41): 2102232.
53	Shu Liu, Xiaoren Zhang, Jun Chen, Dong H. Zhang Feshbach Resonances in the Vibrationally Excited F + HOD(v_OH/v_OD = 1) Reaction Due to Chemical Bond Softening J. Phys. Chem. Lett., 2021, 12(26): 6090-6094.

52	Yizhen Wang†, Yajing Li†, Jun Chen, Igor Ying Zhang, Xin Xu Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS JACS Au, 2021, 1(5): 543-549.
51	Xiaoren Zhang†, Jun Chen†, Xin Xu, Shu Liu, Dong H. Zhang A neural network potential energy surface for the F + H₂O ↔ HF + OH reaction and quantum dynamics study of isotopic effect Phys. Chem. Chem. Phys., 2021, 23: 8809-8816.
50	Apurba Nandi, Peng Zhang, Jun Chen, Hua Guo, Joel M. Bowman* Vibration facilitated roaming in the isomerization of CO adsorbed on NaCl: A quasiclassical simulation based on cluster models Nat. Chem., 2021, 13(3): 249-254.
49	Jiayu Huang, Jun Chen, Shu Liu, Dong H. Zhang Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Four-atom Reactions J. Phys. Chem. Lett., 2020, 11(20): 8560-8564.
48	Xilin Jia, Quan Zhou, Jun Chen, Lu Zhang, Zhe-Ning Chen Theoretical Insight into the Structural Nonplanarity in Aromatic Fused-Ring Metallabenzenes J. Phys. Chem. A, 2020, 124(35): 7071-7079.
47	Jun Chen, Seenivasan Hariharan, Jörg Meyer, Hua Guo* Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO J. Phys. Chem. C, 2020, 124(35): 19146-19156.
46	Jun Chen, Jun Li, Joel M. Bowman, Hua Guo* Energy Transfer between Vibrationally Excited Carbon Monoxide based on a Highly Accurate Six-dimensional Potential Energy Surface J. Chem. Phys., 2020, 153(5): 054310.
45	Yingzi Han, Jiangle Zhang, Xingtai Qiu, Yihuang Jiang, Jun Chen, Jing Yang, Zichao Tang, Lansun Zheng Composition, structure and reaction mechanism study of metal cluster complexes based on the time-of-flight mass spectrometry (in Chinese) J. Xiamen Univ. Nat. Sci.*, 2020, 59(5): 850-863.
44	Kan Zhan, Ziyi Li, Jun Chen, Yaqi Hou, Jian Zhang, Runqing Sun, Zhengxiang Bu, Lingyun Wang, Miao Wang, Xinyu Chen, Xu Hou* Tannic Acid Modified Single Nanopore with Multivalent Metal Ions Recognition and Ultra-Trace Level Detection Nano Today, 2020, 33: 100868.
43	Zhen Chen†, Jun Chen†, Rongjun Chen, Ting Xie, Xingan Wang, Shu Liu, Guorong Wu, Dongxu Dai, Xueming Yang, Dong H. Zhang Reactivity oscillation in the heavy-light-heavy Cl + CH₄ reaction Proc. Natl. Acad. Sci. U.S.A, 2020, 117(17): 9202-9207.
42	Xiaoren Zhang†, Lulu Li†, Jun Chen, Shu Liu, Dong H. Zhang Feshbach resonances in the F + H₂O → HF + OH reaction Nat. Commun., 2020, 11: 223.
41	Qingfei Song, Jun Chen, Qingyong Meng* Reduction Method for Quantum Dynamics Study on Large Period Cyclic Molecule (in Chinese) Polym. Bull., 2019, (10): 74-79.
40	Tiangang Yang†, Long Huang†, Chunlei Xiao†, Jun Chen, Tao Wang, Dongxu Dai, Francois Lique, Millard Alexander, Zhigang Sun, Dong H. Zhang, Xueming Yang, Daniel M. Neumark Enhanced Reactivity of Fluorine with para-Hydrogen in Cold Interstellar Clouds by Resonance-Induced Quantum Tunneling Nat. Chem., 2019, 11(8): 744-749.
39	Yi Fan†, Zhizhi Sheng†, Jun Chen, Hong Pan, Baiyi Chen, Feng Wu, Shuli Wang, Xinyu Chen, Xu Hou* Visual Chemical Detection Mechanism by Liquid Gating System with Dipole-Induced Interfacial Molecular Reconfiguration Angew. Chem. Int. Ed., 2019, 58: 3967-3971.
38	Qingyong Meng, Jun Chen Ring-Polymer Molecular Dynamics Study on Rate Coefficient of the Barrierless OH + CO System at Low Temperature J. Chem. Phys., 2019, 150(4): 044307.
37	Xin Xu†, Jun Chen†, Shu Liu, Dong H. Zhang An ab initio based global potential energy surface for the SH₃ system and full-dimensional state-to-state quantum dynamics study for the H₂ + HS → H₂S + H reaction J. Comput. Chem., 2019, 40(10): 1151-1160.
36	Peng Sun, Zhaojun Zhang, Jun Chen, Shu Liu, Dong H. Zhang Well converged quantum rate constants for the H₂ + OH → H₂O + H reaction via transition state wave packet J. Chem. Phys., 2018, 149(6): 064303.
35	Peng Sun, Jun Chen, Shu Liu, Dong H. Zhang Accurate integral cross sections for the H + CO₂ → OH + CO reaction Chem. Phys. Lett., 2018, 706: 675-679.
34	Tianhui Liu, Jun Chen, Zhaojun Zhang, Xiangjian Shen, Bina Fu, Dong H. Zhang Water dissociating on rigid Ni(100): a quantum dynamics study on a full-dimensional potential energy surface J. Chem. Phys., 2018, 148(14): 144705.
33	Bina Fu, Jun Chen, Tianhui Liu, Kejie Shao, Dong H. Zhang Highly accurately fitted potential energy surfaces for polyatomic reactive systems (in Chinese) Acta Phys. -Chim. Sin., 2019, 35(2): 145-157.
32	Jun Chen, Xin Xu, Shu Liu, Dong H. Zhang* A neural network potential energy surface for F + CH₄ reaction including multiple channels based on coupled cluster theory Phys. Chem. Chem. Phys., 2018, 20(14): 9090-9100.
31	Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Dong H. Zhang, Xiao-Gang Wang, Tucker Carrington Jr., Fabien Gatti* Computing energy levels of CH₄, CHD₃, CH₃D and CH₃F with a direct product basis and coordinates on the methyl subsystem J. Chem. Phys., 2018, 148(7): 074113.
30	Fangfang Li†, Changwu Dong†, Jun Chen, Jiaxing Liu, Fengyan Wang, Xin Xu The harpooning mechanism as evidenced in the oxidation reaction of the Al atom Chem. Sci., 2018, 9(2): 488-494.
29	Xueyao Zhou, Francesco Nattino, Yaolong Zhang, Jun Chen, Geert-Jan Kroes, Hua Guo, Bin Jiang* Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface Phys. Chem. Chem. Phys., 2017, 19: 30540-30550.
28	Jun Chen†, Neil Qiang Su†, Xin Xu, Dong H. Zhang Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional J. Comput. Chem., 2017, 38(27): 2326-2334. (†Contributed equally.)
27	Peng Sun, Jun Chen, Shu Liu, Dong H. Zhang A full-dimensional time-dependent wave packet study of the H + CO₂ → OH + CO reaction Chem. Phys. Lett., 2017, 683: 352-356.
26	Qingyong Meng, Jun Chen Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl ether J. Chem. Phys., 2017, 146(2): 024108.
25	Xiangjian Shen, Jun Chen, Yuemei Sun, Tianshui Liang Hydrogen diffusion on Fe surface and into subsurface from first principles Surf. Sci.*, 2016, 654: 48-55.
24	Tianhui Liu, Zhaojun Zhang, Jun Chen, Bina Fu, Dong H. Zhang Mode specificity of the dissociative chemisorption of HOD on rigid Cu(111): An approximate full-dimensional quantum dynamics study Phys. Chem. Chem. Phys., 2016, 18(38): 26358.
23	Kejie Shao, Jun Chen, Zhiqiang Zhao, Dong H. Zhang* Communication: Fitting potential energy surfaces with fundamental invariant neural network J. Chem. Phys., 2016, 145(7): 071101.
22	Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Dong H. Zhang, David Lauvergnat, Fabien Gatti Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Application to methane and fluoromethane J. Chem. Phys., 2016, 144(20): 204302.
21	Liuyang Chen, Kejie Shao, Jun Chen, Minghui Yang, Dong H. Zhang Full-dimensional quantum dynamics study of the H₂ + C₂H → H + C₂H₂ reaction on an ab initio* potential energy surface J. Chem. Phys., 2016, 144(19): 194309.
20	Qingyong Meng†, Jun Chen†, Dong H. Zhang* Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane J. Chem. Phys., 2016, 144(15): 154312. (†Contributed equally.)
19	Neil Qiang Su†, Jun Chen†, Xin Xu, Dong H. Zhang Quantum reaction dynamics based on a new generation density functional and neural network potential energy surfaces (in Chinese) Acta Phys. -Chim. Sin., 2016, 32(1): 119-130. (†Contributed equally.)
18	Jun Chen, Dong H. Zhang* Construction of molecular reactive potential energy surfaces based on neural networks (in Chinese) Sci. Sin. Chim., 2015, 45(12): 1241-1253.
17	Zhaojun Zhang, Jun Chen, Minghui Yang, Dong H. Zhang Time-dependent wave packet study of the H₂ + CH₃ → H + CH₄ reaction J. Phys. Chem. A, 2015, 119(50): 12480-12484.
16	Dequan Yu, Jun Chen, Shu-Lin Cong, Zhigang Sun Theoretical Study of FH₂^- Electron photodetachment spectra on new ab initio potential energy surface J. Phys. Chem. A, 2015, 119(50): 12193-12208.
15	Xiangjian Shen, Jun Chen, Zhaojun Zhang, Kejie Shao, Dong H. Zhang* Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method J. Chem. Phys., 2015, 143(14): 144701.
14	Qingyong Meng, Jun Chen, Dong H. Zhang* Communication: Rate coefficients of the H + CH₄ → H₂ + CH₃ reaction from ring polymer molecular dynamics on a highly accurate potential energy surface J. Chem. Phys., 2015, 143(10): 101102.
13	Jun Li†, Jun Chen†, Zhiqiang Zhao, Daiqian Xie, Dong H. Zhang, Hua Guo A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH₄ system J. Chem. Phys., 2015, 142(20): 204302. (†Contributed equally.)
12	Neil Qiang Su†, Jun Chen†, Zhigang Sun, Dong H. Zhang, Xin Xu H + H₂ quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals J. Chem. Phys., 2015, 142(8): 084107. (†Contributed equally.)
11	Jun Chen, Zhigang Sun, Dong H. Zhang An accurate potential energy surface for the F + H₂ → HF + H reaction by the coupled-cluster method J. Chem. Phys., 2015, 142(2): 024303. (Featured article of J. Chem. Phys.)
10	Tiangang Yang†, Jun Chen†, Long Huang, Tao Wang, Chunlei Xiao, Zhigang Sun, Dongxu Dai, Xueming Yang, Dong H. Zhang Extremely short-lived reaction resonances in Cl + HD (v = 1) → DCl + H due to chemical bond softening Science, 2015, 347(6217): 60-63. (†Contributed equally.)
9	Shu Liu, Jun Chen, Bina Fu, Dong H. Zhang* State-to-state quantum versus classical dynamics study of the OH + CO → H + CO₂ reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method Theor. Chem. Acc., 2014, 133: 1558.
8	Xin Xu†, Jun Chen†, Dong H. Zhang* Global potential energy surface for the H + CH₄ ↔ H₂ + CH₃ reaction using neural networks Chin. J. Chem. Phys., 2014, 27(4): 373-379. (†Contributed equally.)
7	Zhaojun Zhang, Jun Chen, Shu Liu, Dong H. Zhang* Accuracy of the centrifugal sudden approximation in the H + CHD₃ ↔ H₂ + CD₃ reaction J. Chem. Phys., 2014, 140(22): 224304.
6	Jun Li, Jun Chen, Dong H. Zhang, Hua Guo Quantum and quasi-classical dynamics of the OH + CO → H + CO₂ reaction on a new permutationally invariant neural network potential energy surface J. Chem. Phys., 2014, 140(4): 044327.
5	Tao Wang†, Jun Chen†, Tiangang Yang, Chunlei Xiao, Zhigang Sun, Long Huang, Dongxu Dai, Xueming Yang, Dong H. Zhang Dynamical resonances accessible only by reagent vibrational excitation in the F + HD → HF + D reaction Science, 2013, 342(6165): 1499-1502. (†Contributed equally.)
4	Jun Chen†, Xin Xu†, Xin Xu, Dong H. Zhang* Communication: An accurate global potential energy surface for the OH + CO → H + CO₂ reaction using neural networks J. Chem. Phys., 2013, 138(22): 221104. (†Contributed equally. Top 20 Most Read in June 2013 of J. Chem. Phys.)
3	Jun Chen, Xin Xu, Xin Xu, Dong H. Zhang* A global potential energy surface for the H₂ + OH ↔ H₂O + H reaction using neural networks J. Chem. Phys., 2013, 138(15): 154301.
2	Shu Liu, Jun Chen, Zhaojun Zhang, Dong H. Zhang* Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH₄ → H₂ + CH₃ Reaction (J = 0) J. Chem. Phys., 2013, 138(1): 011101.
1	Shu Liu, Chunlei Xiao, Tao Wang, Jun Chen, Tiangang Yang, Xin Xu, Dong H. Zhang, Xueming Yang The dynamics of the D₂ + OH → HOD + D reaction: A combined theoretical and experimental study Faraday Discussions, 2012, 157: 101-111.