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Publications

An up-to-date list is available on Google Scholar , also on Web of Science.

Publication Summary

57 papers in total, including

Full List

A full publication list sorted by year can be found below, where # is used to indicate first/co-first author and * for corresponding/co-corresponding author.

2024

  1. Small Polaron Dynamics in a Two-dimensional Magnetic Material
    Yao, Li#; Wang, Aolei; Zheng, Qijing*; Zhao, Jin*
    Physical Review B, 110, 054305 (2024)
    Published: Aug, 2024
  2. Vertical Dipole Dominates Charge Carrier Lifetime in Monolayer Janus MoSSe
    Fu, Cen-Feng#; Zheng, Qijing; Li, Xingxing*; Yang, Jinlong*
    Nano Letters, 24, 6425–6432 (2024)
    Published: May, 2024
  3. Spontaneous Polarization Dynamics in V-doped Monolayer MoS2
    Xu, Jinhong#; Zheng, Qijing*; Zhao, Jin*
    Computational Materials Today, 1, 100004 (2024)
    Published: May, 2024
  4. Real-Time Ab Initio Investigation on Hot Electron Relaxation Dynamics in Silicon
    Wang, Zhenyu#; Zheng, Zhenfa*; Zheng, Qijing*; Zhao, Jin*
    Journal of Physical Chemistry Letters, 15, 3907–3913 (2024)
    Published: Apr, 2024
  5. Photoexcitation-induced Spin Dynamics in 1T-VSe2 Investigated by Ab Initio Nonadiabatic Molecular Dynamics
    Chen, Linjie#; Zheng, Zhenfa; Zheng, Qijing*; Li, Qunxiang*; Zhao, Jin*
    Science China Materials, 67, 1253–1259 (2024)
    Published: Apr, 2024

2023

  1. Ab Initio Investigation on Exciton-phonon Interaction and Exciton Mobility in Black Phosphorene
    Tian, Xirui#; Zheng, Qijing; Jiang, Xiang*; Zhao, Jin*
    Physical Review B, 108, 245118 (2023)
    Published: Dec, 2023
  2. Ultrafast Many-body Bright–dark Exciton Transition in Anatase TiO2
    Wang, Aolei#; Jiang, Xiang*; Zheng, Qijing; Petek, Hrvoje; Zhao, Jin*
    Proc. Natl. Acad. Sci., 120, e2307671120 (2023)
    Published: Nov, 2023
  3. Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain Ab Initio Nonadiabatic Molecular Dynamics Simulations
    Tian, Yunzhe#; Zheng, Qijing*; Zhao, Jin*
    Chinese Physics Letters, 40, 126301 (2023)
    Published: Nov, 2023
  4. Ab Initio Nonadiabatic Molecular Dynamics Study on Spin-Orbit Coupling Induced Spin Dynamics in Ferromagnetic Metals
    Zhu, Wansong#; Zheng, Zhenfa; Zheng, Qijing*; Zhao, Jin*
    Chinese Physics B, 33, 016301 (2023)
    Published: Sep, 2023
  5. Ab Initio Real-time Quantum Dynamics of Charge Carriers in Momentum Space
    Zheng, Zhenfa#; Shi, Yongliang*; Zhou, Jin-Jian; Prezhdo, Oleg V.; Zheng, Qijing*; Zhao, Jin*
    Nature Computational Science, 3, 532–541 (2023)
    Published: Jun, 2023
  6. Research on Quantum Proton Coupled Charge Transfer Process Based on Deep Neural Network
    Tu, Youyou#; Zheng, Qijing*; Zhao, Jin*
    Frontiers of Data and Computing, 5, 37–49 (2023)
    Published: Apr, 2023

2022

  1. Excited Electron and Spin Dynamics in Topological Insulator: A Perspective from Ab Initio Non-adiabatic Molecular Dynamics
    Zhao, Chuanyu#; Zheng, Qijing; Zhao, Jin*
    Fundamental Research, 2, 506–510 (2022)
    Published: Jul, 2022
  2. Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interface
    Chu, Weibin#; Tan, Shijing; Zheng, Qijing; Fang, Wei; Feng, Yexin; Prezhdo, Oleg V.; Wang, Bing; Li, Xinzheng*; Zhao, Jin*
    Science Advances, 8, eabo2675 (2022)
    Published: Jun, 2022
  3. High Photoreactivity on a Reconstructed Anatase TiO2(001) Surface Predicted by Ab Initio Nonadiabatic Molecular Dynamics
    Tu, Youyou#; Chu, Weibin; Shi, Yongliang; Zhu, Wenguang; Zheng, Qijing*; Zhao, Jin*
    Journal of Physical Chemistry Letters, 13, 5766–5775 (2022)
    Published: Jun, 2022
  4. Spin-orbit Coupling Induced Demagnetization in Ni: Ab Initio Nonadiabatic Molecular Dynamics Perspective
    Zheng, Zhenfa#; Zheng, Qijing*; Zhao, Jin*
    Physical Review B, 105, 085142 (2022)
    Published: Feb, 2022
  5. Effects of Oxygen Vacancies on the Photoexcited Carrier Lifetime in Rutile TiO2
    Zhang, Lili#; Chu, Weibin; Zheng, Qijing*; Zhao, Jin*
    Physical Chemistry Chemical Physics, 24, 4743–4750 (2022)
    Published: Jan, 2022

2021

  1. Tuning the Lifetime of Photoexcited Small Polarons on Rutile TiO2 Surface via Molecular Adsorption
    Gao, Chang#; Zhang, Lili; Zheng, Qijing*; Zhao, Jin*
    Journal of Physical Chemistry C, 125, 27275–27282 (2021)
    Published: Dec, 2021
  2. Ultrafast Ferroelectric Ordering on the Surface of a Topological Semimetal MoTe2
    Dai, Yanan#; Zheng, Qijing#; Ziffer, Mark E; Rhodes, Daniel; Hone, James; Zhao, Jin*; Zhu, Xiaoyang*
    Nano Letters, 21, 9903–9908 (2021)
    Published: Nov, 2021
  3. Phonon–phonon Interaction Assisted Electron–hole Recombination in WSe2/hBN van der Waals Heterostructure
    Feng, Nan#; Tian, Yunzhe; Han, Jian; Zheng, Zhenfa; Wang, Aolei; Zheng, Qijing; Zhao, Jin; Bi, Ke*; Xu, Ben*
    Journal of Applied Physics, 130, 205708 (2021)
    Published: Nov, 2021
  4. Time- and Momentum-resolved Image-potential States of 2H-MoS2 Surface
    Liu, Jianyi#; Jiang, Xiang; Li, Xintong; Ma, Xiaochuan; Sun, Xia; Zheng, Qijing; Cui, Xuefeng*; Tan, Shijing; Zhao, Jin*; Wang, Bing*
    Physical Chemistry Chemical Physics, 23, 26336–26342 (2021)
    Published: Nov, 2021
  5. Bidirectional and Reversible Tuning of the Interlayer Spacing of Two-dimensional Materials
    Ding, Yiran#; Zeng, Mengqi#; Zheng, Qijing; Zhang, Jiaqian; Xu, Ding; Chen, Weiyin; Wang, Chenyang; Chen, Shulin; Xie, Yingying; Ding, Yu; Zheng, Shuting; Zhao, Jin; Gao, Peng; Fu, Lei*
    Nature Communications, 12, 5886 (2021)
    Published: Oct, 2021
  6. Investigation of ab initio Nonadiabatic Molecular Dynamics of Excited Carriers in Condensed Matter Systems
    Zheng, Zhenfa#; Jiang, Xiang; Chu, Weibin; Zhang, Lili; Guo, Hongli; Zhao, Chuanyu; Wang, Yanan; Wang, Aolei; Zheng, Qijing*; Zhao, Jin*
    Acta Physica Sinica, 70, 177101 (2021)
    Published: Sep, 2021
  7. Patterning of Transition Metal Dichalcogenides Catalyzed by Surface Plasmons with Atomic Precision
    Zhou, Xiaoli#; Hao, He; Zhang, Ying-Jie; Zheng, Qijing; Tan, Shijing*; Zhao, Jin; Chen, Hai-Bo; Chen, Jie-Jie; Gu, Ying*; Yu, Han-Qing; Liu, Xian-Wei*
    Chem, 7, 1626-1638 (2021)
    Published: Jun, 2021
  8. Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation
    Guo, Hongli#; Chu, Weibin; Prezhdo, Oleg V; Zheng, Qijing*; Zhao, Jin
    Journal of Physical Chemistry Letters, 12, 3960–3967 (2021)
    Published: Apr, 2021
  9. Real-Time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide
    Jiang, Xiang#; Zheng, Qijing; Lan, Zhenggang; Saidi, Wissam A; Ren, Xinguo; Zhao, Jin*
    Science Advances, 7, eabf3759 (2021)
    Published: Mar, 2021
  10. Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides
    Zhang, Lili#; Chu, Weibin; Zhao, Chuanyu; Zheng, Qijing*; Prezhdo, Oleg V; Zhao, Jin
    Journal of Physical Chemistry Letters, 12, 2191–2198 (2021)
    Published: Feb, 2021

2020

  1. Interfacial Hydrogen-Bonding Dynamics in Surface-Facilitated Dehydrogenation of Water on TiO2(110)
    Tan, Shijing#; Feng, Hao; Zheng, Qijing; Cui, Xuefeng; Zhao, Jin; Luo, Yi; Yang, Jinlong; Wang, Bing*; Hou, J. G.*
    Journal of the American Chemical Society, 142, 826–834 (2020)
    Published: Dec, 2020
  2. Accurate Computation of Nonadiabatic Coupling With Projector Augmented-Wave Pseudopotentials
    Chu, Weibin#; Zheng, Qijing; Akimov, Alexey V.*; Zhao, Jin*; Saidi, Wissam A.*; Prezhdo, Oleg V.*
    Journal of Physical Chemistry Letters, 11, 10073–10080 (2020)
    Published: Nov, 2020
  3. Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulation
    Su, Jianfeng#; Zheng, Qijing; Shi, Yongliang*; Zhao, Jin*
    Journal of Physical Chemistry Letters, 11, 9032–9037 (2020)
    Published: Oct, 2020
  4. Halogen Modified Two-Dimensional Covalent Triazine Frameworks as Visible-light Driven Photocatalysts for Overall Water Splitting
    Fu, Cen Feng#; Zhao, Chuanyu; Zheng, Qijing; Li, Xingxing*; Zhao, Jin; Yang, Jinlong*
    Science China Chemistry, 63, 1134–1141 (2020)
    Published: Jun, 2020
  5. Tuning the Carrier Lifetime in Black Phosphorene Through Family Atom Doping
    Guo, Hongli#; Chu, Weibin; Zheng, Qijing*; Zhao, Jin*
    Journal of Physical Chemistry Letters, 11, 4662–4667 (2020)
    Published: May, 2020
  6. Low-Frequency Lattice Phonons in Halide Perovskites Explain High Defect Tolerance Toward Electron-Hole Recombination
    Chu, Weibin#; Zheng, Qijing; Prezhdo, Oleg V.; Zhao, Jin*; Saidi, Wissam A.*
    Science Advances, 6, eaaw7453 (2020)
    Published: Feb, 2020
  7. Tensile Strain-Controlled Photogenerated Carrier Dynamics at the van der Waals Heterostructure Interface
    Tian, Yunzhe#; Zheng, Qijing*; Zhao, Jin*
    Journal of Physical Chemistry Letters, 11, 586–590 (2020)
    Published: Jan, 2020
  8. CO2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation
    Chu, Weibin#; Zheng, Qijing; Prezhdo, Oleg V.; Zhao, Jin*
    Journal of the American Chemical Society, 142, 3214–3221 (2020)
    Published: Jan, 2020

2019

  1. Dynamics of Single-Molecule Dissociation by Selective Excitation of Molecular Phonons
    Chen, Caiyun#; Kong, Longjuan#; Wang, Yu; Cheng, Peng; Feng, Baojie; Zheng, Qijing; Zhao, Jin*; Chen, Lan*; Wu, Kehui
    Physical Review Letters, 123, 246804 (2019)
    Published: Dec, 2019
  2. Diabatic Hamiltonian Construction in van der Waals Heterostructure Complexes
    Xie, Yu#; Sun, Huijuan; Zheng, Qijing; Zhao, Jin; Ren, Hao*; Lan, Zhenggang*
    Journal of Materials Chemistry A, 7, 27484–27492 (2019)
    Published: Nov, 2019
  3. Ultrafast Electron Transfer Dynamics in Lateral Transition-Metal Dichalcogenide Heterostructures
    Zheng, Zhenfa#; Zheng, Qijing*; Zhao, Jin*
    Electronic Structure, 1, 034001 (2019)
    Published: Sep, 2019
  4. Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Material
    Zhang, Lili#; Chu, Weibin; Zheng, Qijing; Benderskii, Alexander V.; Prezhdo, Oleg V.*; Zhao, Jin*
    Journal of Physical Chemistry Letters, 10, 6151–6158 (2019)
    Published: Sep, 2019
  5. Tailoring Exciton Dynamics of Monolayer Transition Metal Dichalcogenides by Interfacial Electron-Phonon Coupling
    Nie, Zhonghui#; Shi, Yongliang; Qin, Shuchao; Wang, Yuhan; Jiang, Hongzhu; Zheng, Qijing; Cui, Yang; Meng, Yuze; Song, Fengqi; Wang, Xiaoyong; Turcu, Ion C.E.; Wang, Xinran; Xu, Yongbing; Shi, Yi; Zhao, Jin*; Zhang, Rong*; Wang, Fengqiu*
    Communications Physics, 2, 103 (2019)
    Published: Sep, 2019
  6. Photogenerated Carrier Dynamics at the Anatase/Rutile TiO2 Interface
    Wang, Yanan#; Shi, Yongliang; Zhao, Chuanyu; Zheng, Qijing*; Zhao, Jin*
    Physical Review B, 99, 165309 (2019)
    Published: Apr, 2019
  7. Ab Initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems
    Zheng, Qijing#; Chu, Weibin; Zhao, Chuanyu; Zhang, Lili; Guo, Hongli; Wang, Yanan; Jiang, Xiang; Zhao, Jin*
    Wiley Interdisciplinary Reviews: Computational Molecular Science, 9, e1411 (2019)
    Published: Mar, 2019
  8. Ultrafast Dynamics of Solvated Electrons at Anatase TiO2/H2O Interface
    Sun, Huijuan#; Zheng, Qijing*; Lu, Wencai; Zhao, Jin*
    Journal of Physics Condensed Matter, 31, 114004 (2019)
    Published: Jan, 2019
  9. Highly Efficient Photogenerated Electron Transfer at A Black Phosphorus/Indium Selenide Heterostructure Interface From Ultrafast Dynamics
    Niu, Xianghong#; Li, Yunhai; Zhang, Yehui; Zheng, Qijing; Zhao, Jin*; Wang, Jinlan*
    Journal of Materials Chemistry C, 7, 1864–1870 (2019)
    Published: Jan, 2019

2018

  1. Visualizing Elementary Reactions of Methanol by Electrons and Holes on TiO2(110) Surface
    Tan, Shijing#; Feng, Hao#; Ji, Yongfei#; Zheng, Qijing; Shi, Yongliang; Zhao, Jin; Zhao, Aidi; Yang, Jinlong; Luo, Yi; Wang, Bing*; Hou, J. G.*
    Journal of Physical Chemistry C, 122, 28805–28814 (2018)
    Published: Nov, 2018
  2. Direct Z-Scheme Water Splitting Photocatalyst Based on Two-dimensional van der Waals Heterostructures
    Zhang, Ruiqi#; Zhang, Lili#; Zheng, Qijing; Gao, Pengfei; Zhao, Jin*; Yang, Jinlong*
    Journal of Physical Chemistry Letters, 9, 5419–5424 (2018)
    Published: Sep, 2018
  3. Tuning Solvated Electrons by Polar-Nonpolar Oxide Heterostructure
    Wang, Yanan#; Guo, Hongli; Zheng, Qijing*; Saidi, Wissam A.; Zhao, Jin*
    Journal of Physical Chemistry Letters, 9, 3049–3056 (2018)
    Published: Jun, 2018
  4. Superatom Molecular Orbital as An Interfacial Charge Separation State
    Guo, Hongli#; Zhao, Chuanyu; Zheng, Qijing*; Lan, Zhenggang; Prezhdo, Oleg V.; Saidi, Wissam A.; Zhao, Jin*
    Journal of Physical Chemistry Letters, 9, 3485–3490 (2018)
    Published: Jun, 2018
  5. Phonon-Coupled Ultrafast Interlayer Charge Oscillation at van der Waals Heterostructure Interfaces
    Zheng, Qijing#; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V.; Saidi, Wissam A.; Zhao, Jin*
    Physical Review B, 97, 205417 (2018)
    Published: May, 2018
  6. Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors
    Zhang, Lili#; Zheng, Qijing#; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V.; Saidi, Wissam A.; Zhao, Jin*
    Nano Letters, 18, 1592–1599 (2018)
    Published: Mar, 2018

2017

  1. Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface
    Zheng, Qijing#; Saidi, Wissam A.; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V.; Petek, Hrvoje; Zhao, Jin*
    Nano Letters, 17, 6435–6442 (2017)
    Published: Oct, 2017
  2. Ab Initio Nonadiabatic Molecular Dynamics Investigation on the Dynamics of Photogenerated Spin Hole Current in Cu-Doped MoS2
    Zhao, Chuanyu#; Zheng, Qijing*; Wu, Jianlan; Zhao, Jin*
    Physical Review B, 96, 134308 (2017)
    Published: Oct, 2017

2016

  1. Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface
    Chu, Weibin#; Saidi, Wissam A.; Zheng, Qijing*; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V.; Petek, Hrvoje; Zhao, Jin*
    Journal of the American Chemical Society, 138, 13740–13749 (2016)
    Published: Oct, 2016
  2. Dynamic Equilibrium of Reversible Reactions and Migration of Hydrogen Atoms Mediated by Diffusive Methanol on Rutile TiO2(110)-(1×1) Surface
    Zheng, Qijing#; Tan, Shijing#; Feng, Hao; Cui, Xuefeng*; Zhao, Jin; Wang, Bing*
    Journal of Physical Chemistry C, 120, 7728–7735 (2016)
    Published: Apr, 2016
  3. Temperature- and Coverage-Dependent Kinetics of Photocatalytic Reaction of Methanol on TiO2(110)-(1×1) Surface
    Feng, Hao#; Tan, Shijing; Tang, Haoqi; Zheng, Qijing; Shi, Yongliang; Cui, Xuefeng*; Shao, Xiang; Zhao, Aidi; Zhao, Jin; Wang, Bing*
    Journal of Physical Chemistry C, 120, 5503–5514 (2016)
    Published: Feb, 2016

2014

  1. Nonnuclear Nearly Free Electron Conduction Channels Induced by Doping Charge in Nanotube-Molecular Sheet Composites
    Zhao, Jin#; Zheng, Qijing; Petek, Hrvoje*; Yang, Jinlong*
    Journal of Physical Chemistry A, 118, 7255–7260 (2014)
    Published: Sep, 2014

2010

  1. Evidence for Competing Magnetic and Superconducting Phases in Superconducting Eu1-xSrxFe2-yCoyAs2 Single Crystals
    He, Yu#; Wu, Tao; Wu, Gang; Zheng, Qijing; Liu, Yuzhe; Chen, Hong; Ying, Jianju; Liu, Ronghua; Wang, Xiangfeng; Xie, Yali; Yan, Yajun; Dong, J. K.; Li, Shiyang; Chen, Xianhui*
    Journal of Physics Condensed Matter, 22, 235701 (2010)
    Published: May, 2010
  2. Electron Spin Resonance in EuFe2-xCoxAs2 Single Crystals
    Ying, Jianjun#; Wu, Tao; Zheng, Qijing; He, Yu; Wu, Gang; Li, Qiuju; Yan, Yajun; Xie, Yali; Liu, Ronghua; Wang, Xiangfeng; Chen, Xianhui*
    Physical Review B, 81, 52503 (2010)
    Published: Feb, 2010