070304-物理化学
070301-无机化学
070303-有机化学

理论计算化学，凝聚态物理

2010-09--2016-07   中国科学院大连化学物理研究所   理学博士
2006-09--2010-06   南京大学化学化工学院   理学学士

2020-11~现在, 中国科学院福建物质结构研究所
2019-10~2020-07, University of New Mexico (美国)
2016-07~2019-07, 厦门大学化学化工学院

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(νOH=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 (3Σg-) → 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(vOH/vOD = 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.