Google Scholar

2025

78. Etching-Induced Pt_3xCu_y Atom Clusters Encapsulated in Silicate-1 Promote H₂O Dissociation for the Water-Gas Shift Reaction. 

Ronghua Cui, Siyuan Yang, Lifeng Zhang, Xing Chen*, Langli Luo*. ACS Catalysis, 2025, 15, 16483.

77. Pillar-like Macrocycle Reversibly Self-Assembled from a Molecular Thermally Activated Delayed Fluorescence Emitter Based on B ← N Dative Bonds with Intriguing Fluorescence. 

Yanru Li, Jiawei Chen, Wenyu Jiao, Jianeng Ma, Yongsheng Chen, Jun Xu, Zhiqiang Liang*, Shaoqiang Dong, Xing Chen, Martin Heeney*, Zhuping Fei*. J. Am. Chem. Soc. 2025, DOI: 10.1021/jacs.5c11129.

76. Broad band-absorbing structurally distorted cocrystal with enhanced nonradiative decay for solar interfacial water evaporation.

Yi Su, Zefei Zheng, Lingjie Sun*, Wenzhe Sun, Yongqi Zhang, Huapeng Liu , Chenfei Yang, Shouzhen Li , Miaoyu Wang, Xing Chen, Shuaishuai Ding, Fangxu Yang, Xiaotao Zhang*. SCIENCE CHINA Materials, DOI:10.1007/s40843-025-3563-0

75. Design of Functionalized Tips Driven by Molecule-Plasmon Coupling.

Huijie He, Xueyang Zhen, Shuang Li, Sibing Chen, Xing Chen*. Chemical Science, 2025, 16, 16187-16195.

74. Broad-Absorbing Materials for Photodetectors.

Miaoyu Wang , Yi Su , Xianshuo Wu, Shihan Zhang, Zongbo Feng, Shuaishuai Ding, Xing Chen*, Fangxu Yang, Lingjie Sun*, Xiaotao Zhang. SCIENCE CHINA Materials, DOI:10.1007/s40843-025-3577-4

73. Dynamic interfacial structure of au/CeO2 catalyst upon thermal activation.

Hongpeng Liu, Zhongliang Cao, Siyuan Yang, Zejian Dong, Zi-An Li*, Xing Chen*, Langli Luo*. Journal of Colloid and Interface Science, 2025, 699, 138229.

72. First-Principles Prediction of Vibrational Sum Frequency Generation Features of Phenyl Groups at the 2D Interface with C_∞ Symmetry.

Jihyeong Ryu, Yiwen Guo, Sibing Chen, Juseok Choi, Xing Chen*, Seong H. Kim*. Langmuir, DOI: 10.1021/acs.langmuir.5c01221

71. Boosting ReaxFF Reactive Force Field Optimization with Adaptive Sampling. 

Shuang Li, Siyuan Yang, Sibing Chen, Wei Zheng, Zejian Dong, Langli Luo, Weiwei Zhang*, Xing Chen*. Journal of Chemical Theory and Computation, 2025, 21(9): 4652-4660.

70. Theoretical Study on Synergistic Tuning of Graphene Phonons via Heteroatom Modifications.

Shuang Li, Lifeng Zhang, Langli Luo*, Xing Chen*. Phys. Chem. Chem. Phys. 2025, 27: 10540-10547.

69. Mechanisms of Electron Transfer between Metal Clusters and Molecules in Plasmonic Junctions.

Huijie He, Xueyang Zhen, Ran Chen*, Xing Chen*. ACS Nano,  2025, 19(14): 13705-13713.

68. An Alloy Engineering Strategy toward Helical Microstructures of Achiral π-Conjugated Molecules for Circularly Polarized Luminescence. 

Haina Feng, Xiaohui Lan, Zuofang Feng, Sibing Chen, Lulu Zhang, Huixing Gao, Chaoyi Han, Xing Chen, Quanbin Jiang*, Zhengong Meng*, Yilong Lei*. Journal of the American Chemical Society, 2025, 147(11): 9250–9260.

67.  In-situ catalysis of green lubricants into graphitic carbon by iron single atoms to reduce friction and wear.

Wei Song, Chongyang Zeng, Xiaoyang Ma, Janet SS Wong, Chuke Ouyang, Shouyi Sun, Weiwei Zhang*, Jianbin Luo, Xing Chen, Jinjin Li*. Nature Communications, 2025, 16: 2919. 

66. Full-featured spectral converter enabled by coupling quench-resistant organic luminophore with lanthanide nanocrystals.

Guiqiang Pu, Xing Chen, Jiaqiang Wang, Liangliang Liang, Xiaodan Cui, Manman Fang, Xiaogang Liu*, Zhen Li*. Chemical Engineering Journal, 2025, 505: 159462.

65. Machine Learning Descriptors for CO Activation on Iron-based Fischer-Tropsch Catalyst.

Yuhan Lin, Ushna, Quan Lin, Chongyang Wei, Yue Wang, Shouying Huang*, Xing Chen*, Xinbin Ma. Journal of Catalysis, 2025, 442: 115921.

64. In situ Conversion Reaction of Magnesium Fluoride to Boost the Performance of Sulfide-Based Electrolyte Li6PS5Cl for All-Solid-State Lithium Metal Batteries.

Yuzhe Zhang, Haolong Chang, Xiaohu Hu, Shijie Xu, Xinyu Wang, Shunjin Yang, Yujiang Sun, Xiao Sun, Dehang Ren,

Xing Chen*, Fangyi Cheng, Yongan Yang*. Inorganic Chemistry Frontiers, 2025, 10(3): 165-171.

63. Near Field Response of Molecules Coupled with Plasmons at Atomistic Resolution. 

     Huijie He, Xueyang Zhen, Shuang Li, Sibing Chen, Xing Chen*. Nanoscale Horizons, 2025, 10(1): 165-171.

62. Insights into the dynamics of supported Au nanoparticles in the wet environments from first-principles and ReaxFF MD simulations. 

    Siyuan Yang, Shuang Li, Weiwei Zhang*, Langli Luo*, Xing Chen*. Applied Surface Science, 2025, 679: 161232.

61. Phase Separation of CuPd Alloy Nanocatalysts in CO Oxidation.

       Zhongliang Cao, Zejian Dong, Siyuan Yang, Ronghua Cui, Lifeng Zhang, Xing Chen, Langli Luo*. ACS Nano, 2025, 19(1): 1140-1149.

60. Crystallization-Induced Dimerization and Solution-Phase Bond Dissociation of Stable Dibenzoolympicenyl Radicals.

      Xin Zhang, Huijie He, Chang Ge, Qin Xiang, Sota Sato, Menglan Lv, Xing Chen*, Zhe Sun*.  Angewandte Chemie International Edition, 2025, 64(6): e202418261.

2024

59. DFT-based calculation of vibrational sum frequency generation spectral features of crystalline β-sheets in silk: Polarization and azimuth angle dependences. 

    Jihyeong Ryu, Sibing Chen, Juseok Choi, Xing Chen, Seong H. Kim*. The Journal of Chemical Physics, 2024, 161(23): 234901.

58. Screening of Silver-Based Single-Atom Alloy Catalysts for NOElectroreduction to NH3 by DFT Calculations and Machine Learning. 

    Jieyu Liu, Shuoao Wang, Yunyan Tian, Haiqiang Guo, Xing Chen, Weiwei Lei, Yifu Yu*, Changhong Wang*. Angewandte Chemie International Edition, 2024; 64(2): e202414314.

57. Synergistic Li6PS5Cl@Li3OCl composite electrolyte for high-performance all-solid-state lithium batteries. 

       Yuzhe Zhang, Haolong Chang, Aiguo Han, Shijie Xu, Xinyu Wang, Shunjin Yang, Xiaohu Hu, Yujiang Sun, Xiao Sun, Xing Chen, Yang Y*. Green Energy & Environment, 2024,10(4): 793-803.

56. Machine-learning-aided Au-based single-atom alloy catalysts discovery for electrochemical NO reduction reaction to NH3.

      Hui-Long Jin, Qian-Nan Li, Yun-Yan Tian, Shuo-Ao Wang, Xing Chen, Jie-Yu Liu*, Chang-Hong Wang*. Rare Metal, 2024, 43, 5813–5822.

55. 1,1′-Biolympicenyl: A Stable Non-Kekulé Diradical with a Small Singlet and Triplet Energy Gap.

      Taoyu Weng, Zhuofan Xu, Ke Li, Yupeng Guo, Xing Chen, Zhaoyang Li, Zhe Sun*. Journal of the American Chemical Society, 2024, 146(38): 26454–26465.

54. DFT Study of Copper-Based Single-Atom Alloy for Conversion of Carbon Dioxide to Formic Acid. 

      Hongjian Wang, Na Zhang, Hong-Yan Ma, Xing Chen*, ACS Applied Nano Materials, 2024, 7(18):21717-21727.

53. A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts. 

     Fanghan Chen, Yongan Yang*, Xing Chen*. ACS Applied Nano Materials, 2024, 7(10): 11862-11870.

52. S-Shaped Helical Singlet Diradicaloid and Its Transformation to Circumchrysene via a Two-Stage Cyclization. 

      Jinlian Hu, Qin Xiang, Xiaoqi Tian, Lei Ye, Yanpei Wang, Yong Ni, Xing Chen, Yuxia Liu, Guang Chen, Zhe Sun*. Journal of the American Chemical Society, 2024, 146(15):10321-30.

51. Geometric edge effect on the interface of Au/CeO2 nanocatalysts for CO oxidation. 

      Hongpeng Liu, Zhongliang Cao, Siyuan Yang, Qingye Ren, Xejian Dong, Wei Liu, Zi-An Li, Xing Chen*, Langli Luo*. Nano Research, 2024,17(6):4986-93. 

50. Perylenediimide‐Derived Nonmacrocyclic Host–Guest Donor–Acceptor Assemblies for Long‐Wavelength Emissions and Low‐Threshold Microlasers. 

      Huixing Gao, Huijie He, Lulu Zhang, Zuofang Feng, Xing Chen*, Yilong Lei*. Advanced Optical Materials, 2024,12(21): 2400619.

49. A bioinspired sulfur-surrounded iron catalyst for ammonia synthesis. 

      Na Zhang, Yubing Si, Qiang Fu, Xing Chen*.Journal of Materials Chemistry A, 2024,12(19):11602-11611. 

2023

48. Electromagnetic Field-Assisted Low-Temperature Ammonia Synthesis.

Baoshun Zhang, Yuting Wang, Na Zhang, Jiewei Zhu, Wangyang Ji, Fanpeng Chen, Xing Chen, Yifu Yu*, Bin Zhang*, Science Bulletin, 2023, 68, 1871–1874.

47. Toward High‐Quality Sulfide Solid Electrolytes: A Liquid‐Phase Approach Featured with an Interparticle Coupled Unification Effect.

Han A, Xu S, Wang X, Chang H, Tian R, Zhang X, Chen X, Song D, Yang Y*. Small. 2023, 20(23): 2307997.

46. Synthesis of Deliquescent Lithium Sulfide in Air. 

Yang S, Hu X, Xu S, Han A, Zhang X, Zhang N, Chen X, Tian R, Song D, Yang Y*.  ACS Applied Materials & Interfaces. 

2023,15(34): 40633-47.

45. Sulfide, Sulfoxide, and Sulfone Substitution: Electron Structure Modulation from Para‐D‐π‐B to Para‐A‐π‐B in Multiple‐Resonance Emitters with Narrowband Emission and High Color Purity. 

Li Y, Li W, Hu J, Yao X, Hua L, Cai W, Shi S, Zhang C, Liu Z, Li S, Chen X, Sun Z, Ren Z, Tang M-C, Wei G, Fei Z*. Advanced Optical Materials. 2023,11(14): 2300298.

44. Modulating the Alkylation Position on Terminal Thiophene Ring of Naphtho [2, 3-b: 6, 7-b′] Bithieno [2, 3-d] Thiophene (NBTT) for High-Performance Organic Optoelectronic Devices.

Liu Z, Jiang T, Li Y, Lou Y, Zhang C, Li J, Sun Y, Chen X, Li L, Tian H, Ji D*, Fei Z*.  ACS Applied Materials & Interfaces. 2023,15(13): 16930-41.

43. Bimetallic synergy in single-atom alloy nanocatalysts for CO2 reduction to ethylene.

Na Zhang, Yubing Si, Xing Chen*, Xi Wang, Jiannian Yao,  ACS Applied Nano Materials. 2023, 6(4): 2394-402.

42. Lanthanide Contraction Builds Better High‐Voltage LiCoO2 Batteries. 

Xia J, Zhang N, Yang Y, Chen X, Wang X*, Pan F, Yao J*. Advanced Functional Materials. 2023, 33(8): 2212869.

41. Stable Crystalline Nanohoop Radical and Its Self‐Association Promoted by van der Waals Interactions. 

Bingxia Hou, Ke Li, Huijie He, Jinlian Hu, Zhuofan Xu, Qin Xiang, Peng Wang, Xing Chen*, Zhe Sun*. Angewandte Chemie International Edition. 2023, 62(14): e202301046. 

40. Structural evolution of Cu2O nanocube electrocatalysts for the CO2 reduction reaction.

Qingye Ren, Na Zhang, Zejian Dong, Lifeng Zhang, Xing Chen*, Liangli Luo*.  Nano Energy, 2023,106: 108080. 

39. Near-infrared-featured broadband CO2 reduction with water to hydrocarbons by surface plasmon.

Canyu Hu#, Xing Chen#, Jingxiang Low, Yaw-Wen Yang, Hao Li, Di Wu, Shuangming Chen, Jianbo Jin, He Li, Huanxin Ju, Chia-Hsin Wang, Zhou Lu, Ran Long*, Li Song, Yujie Xiong*. Nature communications. 2023,14:1580.

2022

38. In situ structural dynamics of atomic defects in tungsten oxide. 

Zejian Dong, Na Zhang, Shuangbao Wang, Yuying Liu, Lifeng Zhang*, Xing Chen*, Luo L*. The Journal of Physical Chemistry Letters. 2022, 13(31): 7170-6. 

37. Revealing the key role of bonding states in surface chemisorption.

Zhang N, Chen X, Sun C, Xie W*, Wang X*, Yao J.  Chemical Engineering Science. 2022, 249: 117345.

36.  π-Extended doublet open-shell graphene fragments exhibiting one-dimensional chain stacking.

Guo Y, Ding S, Zhang N, Xu Z, Wu S, Hu J, Xiang Q, Li ZY, Chen X, Sato S, Wu J, Sun Z*. Journal of the American Chemical Society, 2022, 144(5): 2095-100.

35. Multicomponent double Mannich alkylamination involving C (sp2)–H and benzylic C (sp3)–H bonds. 

Lai Z, Wu R, Li J, Chen X, Zeng L, Wang X, Guo J, Zhao Z, Sajiki H, Cui S*. Nature Communications. 2022, 13(1): 435.

2021

34. Overcrowded Ethylene-Bridged Nanohoop Dimers: Regioselective Synthesis, Multiconfigurational Electronic States, and Global Hückel/Möbius Aromaticity. 

Li K, Xu Z, Xu J, Weng T, Chen X, Sato S, Wu J, Sun Z*. Journal of the American Chemical Society. 2021, 143(48): 20419-30.

33.Computational Insight into the ligand effect on the original activity of Rh-catalyzed formaldehyde hydroformylation.

Wei J, Ding J, Li M*, Dai W, Yang Q, Feng Y, Yang C, Yang W, Wang MY, Chen X, Chen Y, Ma X*.  The Journal of Physical Chemistry C, 2021, 125(46): 25514-24.

32.  A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy in solution.

Becca JC, Chen X, Jensen L. The Journal of Chemical Physics. 2021, 154(22): 224705.

31.  Shear-induced unidirectional deposition of bacterial cellulose microfibrils using rising bubble stream cultivation.

Chae I, Bokhari SM, Chen X, Zu R, Liu K, Borhan A, Gopalan V, Catchmark JM, Kim SH*. Carbohydrate Polymers. 2021, 255: 117328.

2020

30.Anisotropic Optical and Frictional Properties of Langmuir–Blodgett Film Consisting of Uniaxially‐Aligned Rod‐Shaped Cellulose Nanocrystals.

Chae I, Ngo D, Chen Z, Kwansa AL, Chen X, Meddeb AB, Podraza NJ, Yingling YG, Ounaies Z, Kim SH*.  Advanced Materials Interfaces. 2020, 7(9): 1902169.

2019

29. Resolving molecular structures with high-resolution tip-enhanced Raman scattering images.

Liu P#, Chen X#, Ye H, Jensen L*.  ACS Nano. 2019, 13(8): 9342-51.

28. High-resolution tip-enhanced Raman scattering probes sub-molecular density changes. 

Chen X, Liu P, Hu Z, Jensen L*. Nature communications. 2019, 10(1): 2567.

27. Strategy for tuning the up-conversion intersystem crossing rates in a series of organic light-emitting diodes emitters relevant for thermally activated delayed fluorescence. 

Zhu Q, Feng S, Guo X, Chen X, Zhang J*. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2019, 221: 117214.

26.  Atomistic electrodynamics simulations of plasmonic nanoparticles. (Invited Review)

Chen X, Liu P, Jensen L*. Journal of Physics D: Applied Physics. 2019, 52(36): 363002.

25. Surface plasmon enabling nitrogen fixation in pure water through a dissociative mechanism under mild conditions. 

Hu C#, Chen X#, Jin J, Han Y, Chen S, Ju H, Cai J, Qiu Y, Gao C, Wang C, Qi Z, Long R*, Song L, Liu Z, Xiong Y*. Journal of the American Chemical Society. 2019, 141(19): 7807-14.

2018

24.  Molecular orbital gating surface-enhanced Raman scattering. 

Guo C#, Chen X#, Ding SY, Mayer D, Wang Q, Zhao Z, Ni L, Liu H, Lee T, Xu B, Xiang D*.ACS Nano. 2018,12(11): 11229-35.

23. Isotope effects in water: Differences of structure, dynamics, spectrum, and proton transport between heavy and light water from ReaxFF reactive force field simulations. 

Zhang W, Chen X*, Van Duin AC*. The Journal of Physical Chemistry Letters. 2018, 9(18): 5445-52.

22. Microscopy with a single-molecule scanning electrometer.

Lee J#, Tallarida N#, Chen X#, Jensen L*, Apkarian VA*.  Science Advances. 2018, 4(6): eaat5472.

21. Shaping the Atomic‐Scale Geometries of Electrodes to Control Optical and Electrical Performance of Molecular Devices.

Zhao Z, Liu R, Mayer D, Coppola M, Sun L, Kim Y, Wang C, Ni L, Chen X, Wang M, Li Z*, Lee T*, Xiang D*. Small, 2018, 14(15):1703815.

20. Morphology dependent near-field response in atomistic plasmonic nanocavities. 

Chen X, Jensen L*. Nanoscale. 2018, 10(24):11410-7.

2017

19.  Tip-enhanced Raman spectromicroscopy of Co (II)-tetraphenylporphyrin on Au (111): Toward the chemists’ microscope.

Lee J, Tallarida N, Chen X, Liu P, Jensen L, Apkarian VA*. ACS Nano. 2017, 11(11): 11466-74.

18. Experimental and theoretical study of azimuth angle and polarization dependences of sum-frequency-generation vibrational spectral features of uniaxially aligned cellulose crystals.

Chen X, Lee CM, Wang HF, Jensen L*, Kim SH*.  The Journal of Physical Chemistry C. 2017, 121(34):18876-86.

17. Quantum mechanical calculations of vibrational sum-frequency-generation (SFG) spectra of cellulose: dependence of the CH and OH peak intensity on the polarity of cellulose chains within the SFG coherence domain. 

Lee CM#, Chen X#, Weiss PA, Jensen L, Kim SH. The Journal of Physical Chemistry Letters. 2017, 8(1): 55-60.

2016

16. Conformational contrast of surface-mediated molecular switches yields Ångstrom-scale spatial resolution in ultrahigh vacuum tip-enhanced Raman spectroscopy.

Chiang N, Chen X, Goubert G, Chulhai DV, Chen X, Pozzi EA, Jiang N, Hersam MC, Seideman T, Jensen L, Van Duyne RP*.  Nano Letters. 2016, 16(12): 7774-8.

15. Understanding the shape effect on the plasmonic response of small ligand coated nanoparticles. 

Chen X, Jensen L*. Journal of Optics. 2016,18(7): 074009.

14. Simulating ensemble-averaged surface-enhanced Raman scattering. 

Chulhai DV, Chen X, Jensen L. The Journal of Physical Chemistry C. 2016, 120(37): 20833-42.

13. Theory of linear and nonlinear surface-enhanced vibrational spectroscopies.

Chulhai DV, Hu Z, Moore JE, Chen X, Jensen L*.  Annual Review of Physical Chemistry. 2016, 67: 541-64.

2015

12. Atomistic electrodynamics simulations of bare and ligand-coated nanoparticles in the quantum size regime.

Chen X, Moore JE, Zekarias M, Jensen L*. Nature Communications. 2015, 6(1): 8921.

11. Hydroxyl and amino functionalized cyclometalated Ir (III) complexes: Synthesis, characterization and cytotoxicity studies.

Wu Z, Mu J, Wang Q, Chen X, Jensen L, Yi C, Li MJ*. Journal of Organometallic Chemistry. 2015, 791:175-82.

pre-2013

10.Zhang W, Chen X, Liang W, Zhao Y*. Electron transfer pathways in the z-schematic donor-donor-acceptor organic solar cells. Commun. Comput. Chem. 2013, 1:132-44.

9.Chen X, Rinkevicius Z, Ruud K*, Ågren H*. Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic π radicals. The Journal of Chemical Physics. 2013, 138(5), 054310.

8.Chen X, Tian G, Rinkevicius Z*, Vahtras O*, Cao Z*, Ågren H, Luo Y. Spectral character of intermediate state in solid-state photoarrangement of α-santonin. Chemical Physics. 2012, 405: 40-5.

7. Chen X, Rinkevicius Z, Luo Y, Ågren H*, Cao Z*. Theoretical Studies on the Photoinduced Rearrangement Mechanism of α‐Santonin. ChemPhysChem. 2012, 13(1): 353-62.

6.Chen X, Rinkevicius Z, Luo Y, Ågren H*, Cao Z*. Role of the 3 (ππ*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies. The Journal of Physical Chemistry A. 2011, 115(26): 7815-22.

5.Chen X, Rinkevicius Z*, Cao Z, Ruud K, Ågren H*. Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules. Physical Chemistry Chemical Physics. 2011, 13(2): 696-707.

4.Huang B, Chen X, Cao Z*. DFT Study on Polydiacetylenes and Their Derivatives. Journal of Theoretical and Computational Chemistry. 2009, 8(5): 871-80.

3.Chen X, Zhao Y, Cao Z*. Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)-N, N-dimethylaminoethane and its deactivation pathway. The Journal of Chemical Physics. 2009, 130(14): 144307.

2.Zhang J, Li Y, Li J, Chen X, Cao Z*. Theoretical studies on structures and electronic spectra of linear carbon chains C2nH+ (n= 1− 5). International Journal of Quantum Chemistry. 2009,109(5):1116-26.

1.Chen X, Xu X, Cao Z*. Theoretical study on the singlet excited state of pterin and its deactivation pathway. The Journal of Physical Chemistry A. 2007, 111(38): 9255-62.