Publications

ABACUS: An electronic structure analysis package for the AI era.
Zhou Weiqing, Zheng Daye, Liu Qianrui, Lu Denghui, Liu Yu, Lin Peize, Huang Yike, Peng Xingliang, Bao Jie J., Cai Chun, Jin Zuxin, Wu Jing, Zhang Haochong, Jin Gan, Ji Yuyang, Shen Zhenxiong, Liu Xiaohui, Sun Liang, Cao Yu, Sun Menglin, Liu Jianchuan, Chen Tao, Liu Renxi, Li Yuanbo, Han Haozhi, Liang Xinyuan, Bao Taoni, Deng Zichao, Liu Tao, Chen Nuo, Ren Hongxu, Zhang Xiaoyang, Liu Zhaoqing, Fu Yiwei, Liu Maochang, Li Zhuoyuan, Wen Tongqi, Tang Zechen, Xu Yong, Duan Wenhui, Wang Xiaoyang, Gu Qiangqiang, Dai Fu-Zhi, Zheng Qijing, Zhong Yang, Xiang Hongjun, Gong Xingao, Zhao Jin, Zhang Yuzhi, Ou Qi, Jiang Hong, Liu Shi, Xu Ben, Xu Shenzhen, Ren Xinguo, He Lixin, Zhang Linfeng, Chen Mohan.
The Journal of Chemical Physics, 163, (2025).

Ultrafast Coherent Electron Transfer through Intermolecular Quantum Well States.
Li Xintong^𝟙, Chen Linjie^𝟙, Wang Zehua, Li Andi, Xu Huimin, Shen Guangzhen, Liu Jianyi, Cui Xuefeng, Tan Shijing, Zhao Jin, Apkarian V. Ara, Wang Bing, Petek Hrvoje.
Journal of the American Chemical Society, 147, 23286–23296, (2025).

Photocatalysis at the Molecule/Metal Oxide Interface Is Driven by Asymmetric Photocarrier Transfer: Ab Initio Quantum Dynamics Simulation.
Wu Siyi, Ma Jianzheng, Zhang Changwei, Prezhdo Oleg V., Zhao Jin, Gong Xin-Gao, Chu Weibin.
Journal of the American Chemical Society, 147, 21060–21067, (2025).

Defect Inducing Large Spin Orbital Coupling Enhances Magnetic Recovery Dynamics in CrI3 Monolayer.
Zhou Yu, Zhao Ke, Zheng Zhenfa, Xiang Huiwen, Zhao Jin, Liu Chengyan.
npj Computational Materials, 11, 173, (2025).

Picosecond Valley Manipulation in Two-Dimensional In2Se3 via Ferroelectric Switching.
Xia Zhaorui, Prezhdo Oleg V, Zhu Wenguang, Zhao Jin, Zheng Qijing.
Nano Letters, 25, 9084–9089, (2025).

Spin Valley Dynamics Entangled with Optical Fields, Phonons, and Spin-Orbit Coupling in Monolayer MoSe2.
Chen Linjie^𝟙, Li Zhi, Li Qunxiang, Zheng Qijing, Zhao Jin.
Advanced Optical Materials, 13, 2403069, (2025).

Ultrafast energizing the parity-forbidden dark exciton in black phosphorus.
Shen Guangzhen, Tian Xirui, Cao Limin, Guo Hongli, Li Xintong, Tian Yishu, Cui Xuefeng, Feng Min, Zhao Jin, Wang Bing, Petek Hrvoje, Tan Shijing.
Nature Communications, 16, 3992, (2025).

Ultrafast charge transfer in two-dimensional Janus heterostructures for photoconversion.
Wang Hening^𝟙, Wang Qiuyu^𝟙, Wang Leyao, Zhao Jin, Zhang lili, Li Shunfang.
Journal of Materials Chemistry A, 13, 32438–32445, (2025).

Prolonged hot carrier cooling induced by intra-band gaps in Dirac graphyne carbon allotropes.
Dai Fulong^𝟙, Xiong Zhaozhao^𝟙, Zheng Zhenfa, Cheng Feiyu, Liu Yingcong, Sun Haochun, Zhao Jin, Kang Zhuo, Zhang Yue.
Materials Chemistry Frontiers, 9, 2491–2499, (2025).

First principles study of the hot electron relaxation dynamics in rutile TiO 2.
Shi Zhan, Zheng Zhenfa, Zheng Qijing, Zhao Jin.
Scientia Sinica Physica, Mechanica & Astronomica, 55, 214210, (2025).

Effects of Intrinsic Defects on the Carrier Lifetime in CdZnTe: Insights from Ab Initio Calculations.
Chu Hongqin, Zhao Jin, Yang Fan, Hu Zhenpeng.
The Journal of Physical Chemistry Letters, 16, 1191–1198, (2025).

Dynamic intermolecular space for reversible CO2 capture and release.
Zhou Jin, Wang Yanan, Zhu Xiang, Zhao Jin, Petek Hrvoje, Tan Shijing, Wang Bing.
Chinese Journal of Chemical Physics, 38, 8–16, (2025).

Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion.
Shi Yongliang, Chu Weibin, Zhang lili, Wang Bipeng, Saidi Wissam A., Zhao Jin, Prezhdo Oleg V..
Chemistry of Materials, 37, 655–664, (2025).

Mechanistic Insights into Nonadiabatic Interband Transitions on a Semiconductor Surface Induced by Hydrogen Atom Collisions.
Zhu Lingjun^𝟙, Zheng Qijing, Wang Yingqi, Krüger Kerstin, Wodtke Alec M., Bünermann Oliver, Zhao Jin, Guo Hua, Jiang Bin.
JACS Au, 4, 4518–4526, (2024).

Interfacial Passivation of Kesterite Solar Cells for Enhanced Carrier Lifetime: Ab Initio Nonadiabatic Molecular Dynamics Study.
Xiang Huiwen^𝟙, Zheng Zhenfa, Zhao Ke, Liu Chengyan, Zhao Jin.
Advanced Functional Materials, 34, 2407991, (2024).

Small Polaron Dynamics in a Two-Dimensional Magnetic Material.
Yao Li^𝟙, Wang Aolei, Zheng Qijing, Zhao Jin.
Physical Review B, 110, 054305, (2024).

Spontaneous Polarization Dynamics in V-doped Monolayer MoS2.
Xu Jinhong^𝟙, Zheng Qijing, Zhao Jin.
Computational Materials Today, 1, 100004, (2024).

Real-Time emphAb Initio Investigation on Hot Electron Relaxation Dynamics in Silicon.
Wang Zhenyu^𝟙, Zheng Zhenfa, Zheng Qijing, Zhao Jin.
The Journal of Physical Chemistry Letters, 15, 3907–3913, (2024).

Photoexcitation-Induced Spin Dynamics in 1T-VSe2 Investigated by Ab Initio Nonadiabatic Molecular Dynamics.
Chen Linjie^𝟙, Zheng Zhenfa, Zheng Qijing, Li Qunxiang, Zhao Jin.
Science China Materials, 67, 1253–1259, (2024).

Ultrafast Charge Transfer in Anisotropic Black Phosphorus/ TiS 3 Heterostructures for Photoconversion.
Zhang lili^𝟙, Wang Qiuyu, Wang Leyao, Wang Liyuan, Zhao Jin, Li Shunfang.
Physical Review B, 109, 075306, (2024).

textitAb Initio Investigation on Exciton-phonon Interaction and Exciton Mobility in Black Phosphorene.
Tian Xirui^𝟙, Zheng Qijing, Jiang Xiang, Zhao Jin.
Physical Review B, 108, 245118, (2023).

Dtextsubscript emphztextsuperscript2 Band Links Frontier Orbitals and Charge Carrier Dynamics of Single-Atom Cocatalyst-Aided Photocatalytic Htextsubscript2 Production.
Fu Yiwei^𝟙, Lu Kejian, Hu Anlan, Huang Jie, Guo Liejin, Zhou Jian, Zhao Jin, Prezhdo Oleg V., Liu Maochang.
Journal of the American Chemical Society, 145, 28166–28175, (2023).

Ultrafast Many-body Bright–dark Exciton Transition in Anatase TiO$_2$.
Wang Aolei^𝟙, Jiang Xiang, Zheng Qijing, Petek Hrvoje, Zhao Jin.
Proc. Natl. Acad. Sci., 120, e2307671120, (2023).

Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain textitAb Initio Nonadiabatic Molecular Dynamics Simulations.
Tian Yunzhe^𝟙, Zheng Qijing, Zhao Jin.
Chinese Physics Letters, 40, 126301, (2023).

textitAb Initio Nonadiabatic Molecular Dynamics Study on Spin-Orbit Coupling Induced Spin Dynamics in Ferromagnetic Metals.
Zhu Wansong^𝟙, Zheng Zhenfa, Zheng Qijing, Zhao Jin.
Chinese Phys. B, 33, 016301, (2023).

textitAb Initio Real-time Quantum Dynamics of Charge Carriers in Momentum Space.
Zheng Zhenfa^𝟙, Shi Yongliang, Zhou Jin-Jian, Prezhdo Oleg V., Zheng Qijing, Zhao Jin.
Nature Computational Science, 3, 532–541, (2023).

Atomic-scale Manipulation of Single-polaron in A Two-dimensional Semiconductor.
Liu Huiru^𝟙, Wang Aolei^𝟙, Zhang Ping, Ma Chen, Chen Caiyun, Liu Zijia, Zhang Yi-Qi, Feng Baojie, Cheng Peng, Zhao Jin, Chen Lan, Wu Kehui.
Nature Communications, 14, 3690, (2023).

Revealing the Polaron State at the MoS$_2$/TiO$_2$ Interface.
Xiang Miaomiao^𝟙, Ma Xiaochuan^𝟙, Gao Chang^𝟙, Guo Ziyang, Huang Chenxi, Xing Yue, Tan Shijing, Zhao Jin, Wang Bing, Shao Xiang.
Journal of Physical Chemistry Letters, 14, 3360–3367, (2023).

Research on Quantum Proton Coupled Charge Transfer Process Based on Deep Neural Network.
Tu Youyou^𝟙, Zheng Qijing, Zhao Jin.
Frontiers of Data and Computing, 5, 37–49, (2023).

Engineering Exciton--Phonon Interactions for Suppressing Nonradiative Energy Loss in Energy-Transfer-Initiated Photocatalysis.
Wang Hui, Jin Sen, Wang Aolei, Jiang Xiang, Liu Wenxiu, Zhang Xiaodong, Yan Wensheng, Yu Kuai, Zhao Jin, Xie Yi.
CCS Chemistry, 5, 234–244, (2023).

Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI$_3$ by Symmetry Breaking.
Li Xufeng^𝟙, Wang Aolei^𝟙, Chen Hailong, Tao Weijian, Chen Zeng, Zhang Chi, Li Yujie, Zhang Yiran, Shang Honghui, Weng Yu-Xiang, Zhao Jin, Zhu Haiming.
Nano Lett., 22, 8755–8762, (2022).

Improved Carrier Lifetime in BiVO$_4$ by Spin Protection.
Zhang Chunyang^𝟙, Shi Yongliang^𝟙, Si Yitao^𝟙, Liu Maochang, Guo Liejin, Zhao Jin, Prezhdo Oleg V..
Nano Lett., 22, 6334–6341, (2022).

Hydrogen-Bond Network Promotes Water Splitting on the TiO$_2$ Surface.
Ma Xiaochuan^𝟙, Shi Yongliang^𝟙, Liu Jianyi, Li Xintong, Cui Xuefeng, Tan Shijing, Zhao Jin, Wang Bing.
Journal of the American Chemical Society, 144, 13565–13573, (2022).

Effective lifetime of Non-equilibrium Carriers in Semiconductors from Non-adiabatic Molecular Dynamics Simulations.
Wang Shanshan^𝟙, Huang Menglin, Wu Yu-Ning, Chu Weibin, Zhao Jin, Walsh Aron, Gong Xin-Gao, Wei Su-Huai, Chen Shiyou.
Nature Computational Science, 2, 486–493, (2022).

Phonon Signatures for Polaron Formation in an Anharmonic Semiconductor.
Wang Feifan^𝟙, Chu Weibin^𝟙, Huber Lucas, Tu Teng, Dai Yanan, Wang Jue, Peng Hailin, Zhao Jin, Zhu X.-Y..
Proceedings of the National Academy of Sciences of the United States of America, 119, 6–11, (2022).

Atom Substitution Defects of Hexagonal Boron Phosphide Suppress Charge Recombination.
Xu Lili^𝟙, Wang Aolei, Li Bingwen, Zhao Jin, Zeng Haibo, Zhang Shengli.
Journal of Physical Chemistry Letters, 13, 6455–6461, (2022).

Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interface.
Chu Weibin^𝟙, Tan Shijing, Zheng Qijing, Fang Wei, Feng Yexin, Prezhdo Oleg V., Wang Bing, Li Xinzheng, Zhao Jin.
Science Advances, 8, eabo2675, (2022).

High Photoreactivity on a Reconstructed Anatase TiO$_2$(001) Surface Predicted by textitAb Initio Nonadiabatic Molecular Dynamics.
Tu Youyou^𝟙, Chu Weibin, Shi Yongliang, Zhu Wenguang, Zheng Qijing, Zhao Jin.
Journal of Physical Chemistry Letters, 13, 5766–5775, (2022).

Enhanced Electron Transfer and Spin Flip through Spin–Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulation.
Lei Yuli^𝟙, Zheng Zhenfa, Vasquez Luis, Zhao Jin, Ma Jing, Ma Haibo.
Journal of Physical Chemistry Letters, 13, 4840–4848, (2022).

Melamine Self-assembly and Dehydrogenation on Ag(111) Studied by Tip-enhanced Raman Spectroscopy.
Zhang Ping^𝟙, Chen Linjie^𝟙, Sheng Shaoxiang^𝟙, Hu Wenqi, Liu Huiru, Ma Chen, Liu Zijia, Feng Baojie, Cheng Peng, Zhang Yiqi, Chen Lan, Zhao Jin, Wu Kehui.
Journal of Chemical Physics, 156, 204301, (2022).

Imaging a Haber-Bosch Catalysis Precursor at the Atomic Scale.
Zhang Chao^𝟙, Chen Linjie^𝟙, Zhao Jin, Petek Hrvoje.
Cell Reports Physical Science, 3, 100865, (2022).

Excited electron and Spin Dynamics in Topological Insulator: A Perspective from textitab initio Non-adiabatic Molecular Dynamics.
Zhao Chuanyu^𝟙, Zheng Qijing, Zhao Jin.
Fundamental Research, (2022).

Spin-orbit Coupling Induced Demagnetization in Ni: textitAb Initio Nonadiabatic Molecular Dynamics Perspective.
Zheng Zhenfa^𝟙, Zheng Qijing, Zhao Jin.
Physical Review B, 105, 085142, (2022).

Vibrational Property of $α$-Borophene Determined by Tip-Enhanced Raman Spectroscopy.
Zhang Ping^𝟙, Tian Xirui^𝟙, Sheng Shaoxiang^𝟙, Ma Chen, Chen Linjie, Feng Baojie, Cheng Peng, Zhang Yiqi, Chen Lan, Zhao Jin, Wu Kehui.
Molecules, 27, 834, (2022).

Effects of Oxygen Vacancies on the Photoexcited Carrier Lifetime in Rutile TiO$_2$.
Zhang lili^𝟙, Chu Weibin, Zheng Qijing, Zhao Jin.
Physical Chemistry Chemical Physics, 24, 4743–4750, (2022).

Controlling the Nucleation and Growth of Ultrasmall Metal Nanoclusters with MoS$_2$ Grain Boundaries.
Shi Yongliang^𝟙, Rabbani Muztoba^𝟙, Vázquez-Mayagoitia Álvaro, Zhao Jin, Saidi Wissam A..
Nanoscale, 14, 617–625, (2022).

Tuning the Lifetime of Photoexcited Small Polarons on Rutile TiO$_2$ Surface via Molecular Adsorption.
Gao Chang^𝟙, Zhang lili, Zheng Qijing, Zhao Jin.
Journal of Physical Chemistry C, 125, 27275–27282, (2021).

Polymerized Hybrid Perovskites with Enhanced Stability, Flexibility, and Lattice Rigidity.
Chen Wenjing^𝟙, Shi Yongliang, Chen Jia, Ma Pingchuan, Fang Zhibin, Ye Dan, Lu Yiyang, Yuan Yongbo, Zhao Jin, Xiao Zhengguo.
Advanced Materials, 33, 2104842, (2021).

Bidirectional and Reversible Tuning of the Interlayer Spacing of Two-dimensional Materials.
Ding Yiran^𝟙, Zeng Mengqi^𝟙, 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).

Ultrafast Ferroelectric Ordering on the Surface of a Topological Semimetal MoTe$_2$.
Dai Yanan^𝟙, Zheng Qijing^𝟙, Ziffer Mark E, Rhodes Daniel, Hone James, Zhao Jin, Zhu Xiaoyang.
Nano Letters, 21, 9903–9908, (2021).

Time- and Momentum-resolved Image-potential States of 2H-MoS$_2$ Surface.
Liu Jianyi^𝟙, 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).

Phonon–phonon Interaction Assisted Electron–hole Recombination in WSe$_2$/hBN van der Waals Heterostructure.
Feng Nan^𝟙, Tian Yunzhe, Han Jian, Zheng Zhenfa, Wang Aolei, Zheng Qijing, Zhao Jin, Bi Ke, Xu Ben.
Journal of Applied Physics, 130, 205708, (2021).

Investigation of textitab initio Nonadiabatic Molecular Dynamics of Excited Carriers in Condensed Matter Systems.
Zheng Zhenfa^𝟙, Jiang Xiang, Chu Weibin, Zhang lili, Guo Hongli, Zhao Chuanyu, Wang Yanan, Wang Aolei, Zheng Qijing, Zhao Jin.
Acta Physica Sinica, 70, 177101, (2021).

Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation.
Guo Hongli^𝟙, Chu Weibin, Prezhdo Oleg V, Zheng Qijing, Zhao Jin.
Journal of Physical Chemistry Letters, 12, 3960–3967, (2021).

Patterning of Transition Metal Dichalcogenides Catalyzed by Surface Plasmons with Atomic Precision.
Zhou Xiaoli^𝟙, 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, 1–13, (2021).

Real-Time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide.
Jiang Xiang^𝟙, Zheng Qijing, Lan Zhenggang, Saidi Wissam A, Ren Xinguo, Zhao Jin.
Science Advances, 7, eabf3759, (2021).

Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides.
Zhang lili^𝟙, Chu Weibin, Zhao Chuanyu, Zheng Qijing, Prezhdo Oleg V, Zhao Jin.
Journal of Physical Chemistry Letters, 12, 2191–2198, (2021).

Stronger Interlayer Interactions Contribute to Faster Hot Carrier Cooling of Bilayer Graphene under Pressure.
Ni Kun^𝟙, Du Jinxiang^𝟙, Yang Jin^𝟙, Xu Shujuan, Cong Xin, Shu Na, Zhang Kai, Wang Aolei, Wang Fei, Ge Liangbing, Zhao Jin, Qu Yan, Novoselov Kostya S., Tan Pingheng, Su Fuhai, Zhu Yanwu.
Physical Review Letters, 126, 27402, (2021).

Interfacial Hydrogen-Bonding Dynamics in Surface-facilitated Dehydrogenation of Water on TiO$_2$(110).
Tan Shijing^𝟙, 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).

Interfacial Polarons in van der Waals Heterojunction of Monolayer SnSe$_2$ on SrTiO$_3$(001).
Mao Yahui^𝟙, Ma Xiaochuan, Wu Daoxiong, Lin Chen, Shan Huan, Wu Xiaojun, Zhao Jin, Zhao Aidi, Wang Bing.
Nano Letters, 20, 8067–8073, (2020).

Accurate Computation of Nonadiabatic Coupling With Projector Augmented-Wave Pseudopotentials.
Chu Weibin^𝟙, Zheng Qijing, Akimov Alexey V., Zhao Jin, Saidi Wissam A., Prezhdo Oleg V..
Journal of Physical Chemistry Letters, 11, 10073–10080, (2020).

Theoretical Calculation of Hydrogen Generation and Delivery via Photocatalytic Water Splitting in Boron-Carbon-Nitride Nanotube/Metal Cluster Hybrid.
Huang Yan^𝟙, Yang Tongtong, Yu Haishan, Li Xiyu, Zhao Jin, Zhang Guozhen, Li Xin, Yang Li, Jiang Jun.
ACS Applied Materials and Interfaces, 12, 48684–48690, (2020).

Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulation.
Su Jianfeng^𝟙, Zheng Qijing, Shi Yongliang, Zhao Jin.
Journal of Physical Chemistry Letters, 11, 9032–9037, (2020).

Interaction of CO and O$_2$ with Supported Pt Single-Atoms on TiO$_2$(110).
Dong Shi Hui^𝟙, Wang Ao Lei, Zhao Jin, Tan Shi Jing, Wang Bing.
Chinese Journal of Chemical Physics, 33, 349–356, (2020).

Harnessing Hot Phonon Bottleneck in Metal Halide Perovskite Nanocrystals via Interfacial Electron-Phonon Coupling.
Nie Zhonghui^𝟙, Gao Xuanzhao, Ren Yinjuan, Xia Siyang, Wang Yuhan, Shi Yongliang, Zhao Jin, Wang Yue.
Nano Letters, 20, 4610–4617, (2020).

Halogen Modified Two-Dimensional Covalent Triazine Frameworks as Visible-light Driven Photocatalysts for Overall Water Splitting.
Fu Cen Feng^𝟙, Zhao Chuanyu, Zheng Qijing, Li Xingxing, Zhao Jin, Yang Jinlong.
Science China Chemistry, 63, 1134–1141, (2020).

Tuning the Carrier Lifetime in Black Phosphorene Through Family Atom Doping.
Guo Hongli^𝟙, Chu Weibin, Zheng Qijing, Zhao Jin.
Journal of Physical Chemistry Letters, 11, 4662–4667, (2020).

Ultrafast Control of Excitonic Rashba Fine Structure by Phonon Coherence in the Metal Halide Perovskite CH$_3$NH$_3$PbI$_3$.
Liu Z.^𝟙, Vaswani C., Yang X., Zhao X., Yao Y., Song Z., Cheng D., Shi Y., Luo L., Mudiyanselage D. H., Huang C., Park J. M., Kim R. H.J., Zhao Jin, Yan Y., Ho K. M., Wang J..
Physical Review Letters, 124, 157401, (2020).

Low-Frequency Lattice Phonons in Halide Perovskites Explain High Defect Tolerance Toward Electron-Hole Recombination.
Chu Weibin^𝟙, Zheng Qijing, Prezhdo Oleg V., Zhao Jin, Saidi Wissam A..
Science Advances, 6, eaaw7453, (2020).

Tensile Strain-Controlled Photogenerated Carrier Dynamics at the van der Waals Heterostructure Interface.
Tian Yunzhe^𝟙, Zheng Qijing, Zhao Jin.
Journal of Physical Chemistry Letters, 11, 586–590, (2020).

Soft Lattice and Defect Covalency Rationalize Tolerance of $β$-CsPbI$_3$ Perovskite Solar Cells to Native Defects.
Chu Weibin^𝟙, Saidi Wissam A., Zhao Jin, Prezhdo Oleg V..
Angewandte Chemie - International Edition, 59, 6435–6441, (2020).

Iodine and Sulfur Vacancy Cooperation Promotes Ultrafast Charge Extraction at MAPbI$_3$ /MoS$_2$ Interface.
Shi Yongliang^𝟙, Prezhdo Oleg V., Zhao Jin, Saidi Wissam A..
ACS Energy Letters, 5, 1346–1354, (2020).

Dual Passivation of Perovskite Defects for Light-Emitting Diodes with External Quantum Efficiency Exceeding 20%.
Fang Zhibin^𝟙, Chen Wenjing, Shi Yongliang, Zhao Jin, Chu Shenglong, Zhang Ji, Xiao Zhengguo.
Advanced Functional Materials, 30, 1909754, (2020).

CO$_2$ Photoreduction on Metal Oxide Surface is Driven by Transient Capture of Hot Electrons: textitAb Initio Quantum Dynamics Simulation.
Chu Weibin^𝟙, Zheng Qijing, Prezhdo Oleg V., Zhao Jin.
Journal of the American Chemical Society, 142, 3214–3221, (2020).

Dynamics of Single-Molecule Dissociation by Selective Excitation of Molecular Phonons.
Chen Caiyun^𝟙, Kong Longjuan^𝟙, Wang Yu, Cheng Peng, Feng Baojie, Zheng Qijing, Zhao Jin, Chen Lan, Wu Kehui.
Physical Review Letters, 123, 246804, (2019).

Diabatic Hamiltonian Construction in van der Waals Heterostructure Complexes.
Xie Yu^𝟙, Sun Huijuan, Zheng Qijing, Zhao Jin, Ren Hao, Lan Zhenggang.
Journal of Materials Chemistry A, 7, 27484–27492, (2019).

Ultrafast Electron Transfer Dynamics in Lateral Transition-Metal Dichalcogenide Heterostructures.
Zheng Zhenfa^𝟙, Zheng Qijing, Zhao Jin.
Electronic Structure, 1, 034001, (2019).

Tailoring Exciton Dynamics of Monolayer Transition Metal Dichalcogenides by Interfacial Electron-Phonon Coupling.
Nie Zhonghui^𝟙, 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).

Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Material.
Zhang lili^𝟙, Chu Weibin, Zheng Qijing, Benderskii Alexander V., Prezhdo Oleg V., Zhao Jin.
Journal of Physical Chemistry Letters, 10, 6151–6158, (2019).

Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generation.
Yang Li^𝟙, Li Xin, Huang Yan, Feng Shuo, Wang Xijun, Jiang Xiang, Li Xiyu, Zhao Jin, Luo Yi, Zhang Guozhen, Jiang Jun.
Journal of Physical Chemistry Letters, 10, 3739–3743, (2019).

Photogenerated Carrier Dynamics at the Anatase/Rutile TiO$_2$ Interface.
Wang Yanan^𝟙, Shi Yongliang, Zhao Chuanyu, Zheng Qijing, Zhao Jin.
Physical Review B, 99, 165309, (2019).

Ab Initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems.
Zheng Qijing^𝟙, Chu Weibin, Zhao Chuanyu, Zhang lili, Guo Hongli, Wang Yanan, Jiang Xiang, Zhao Jin.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 9, e1411, (2019).

Ultrafast Self-trapping of Photoexcited Carriers Sets the Upper Limit on Antimony Trisulfide Photovoltaic Devices.
Yang Zhaoliang^𝟙, Wang Xiaomin, Chen Yuzhong, Zheng Zhenfa, Chen Zeng, Xu Wenqi, Liu Weimin, Yang Yang (Michael), Zhao Jin, Chen Tao, Zhu Haiming.
Nature Communications, 10, 4540, (2019).

Ultrafast Dynamics of Solvated Electrons at Anatase TiO$_2$/H$_2$O Interface.
Sun Huijuan^𝟙, Zheng Qijing, Lu Wencai, Zhao Jin.
Journal of Physics Condensed Matter, 31, 114004, (2019).

Suppression and Reversion of Light-Induced Phase Separation in Mixed-Halide Perovskites by Oxygen Passivation.
Fan Weisheng^𝟙, Shi Yongliang, Shi Tongfei, Chu Shenglong, Chen Wenjing, Ighodalo Kester O., Zhao Jin, Li Xinhua, Xiao Zhengguo.
ACS Energy Letters, 4, 2052–2058, (2019).

Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain textitAb Initio Analysis.
Zhang lili^𝟙, Vasenko Andrey S., Zhao Jin, Prezhdo Oleg V..
Journal of Physical Chemistry Letters, 10, 1083–1091, (2019).

Isolating Hydrogen from Oxygen in Photocatalytic Water Splitting with a Carbon-quantum-dot/Carbon-nitride hybrid.
Wang Xijun^𝟙, Jiang Xiang, Sharman Edward, Yang Li, Li Xiyu, Zhang Guozhen, Zhao Jin, Luo Yi, Jiang Jun.
Journal of Materials Chemistry A, 7, 6143–6148, (2019).

Highly Efficient Photogenerated Electron Transfer at A Black Phosphorus/Indium Selenide Heterostructure Interface From Ultrafast Dynamics.
Niu Xianghong^𝟙, Li Yunhai, Zhang Yehui, Zheng Qijing, Zhao Jin, Wang Jinlan.
Journal of Materials Chemistry C, 7, 1864–1870, (2019).

Highly Dispersive Nearly Free Electron Bands at a 2D-Assembled C$_60$ Monolayer.
Shibuta Masahiro^𝟙, Yamamoto Kazuo, Guo Hongli, Zhao Jin, Nakajima Atsushi.
Journal of Physical Chemistry C, 124, 734–741, (2019).

$K$ Atom Promotion of O$_2$ Chemisorption on Au(111) Surface.
Ren Jindong^𝟙, Wang Yanan, Zhao Jin, Tan Shijing, Petek Hrvoje.
Journal of the American Chemical Society, 141, 4438–4444, (2019).

Visualizing Elementary Reactions of Methanol by Electrons and Holes on TiO$_2$(110) Surface.
Tan Shijing^𝟙, 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).

Photo-oxidative Degradation and Protection Mechanism of Black Phosphorus: Insights from Ultrafast Dynamics.
Niu Xianghong^𝟙, Li Yunhai, Zhang Yehui, Li Qiang, Zhou Qionghua, Zhao Jin, Wang Jinlan.
Journal of Physical Chemistry Letters, 9, 5034–5039, (2018).

Direct Z-Scheme Water Splitting Photocatalyst Based on Two-dimensional van der Waals Heterostructures.
Zhang Ruiqi^𝟙, Zhang lili^𝟙, Zheng Qijing, Gao Pengfei, Zhao Jin, Yang Jinlong.
Journal of Physical Chemistry Letters, 9, 5419–5424, (2018).

Deconstruction of the Electronic Properties of a Topological Insulator with a Two-Dimensional Noble Metal-Organic Honeycomb-Kagome Band Structure.
Sun Hao^𝟙, Tan Shijing, Feng Min, Zhao Jin, Petek Hrvoje.
Journal of Physical Chemistry C, 122, 18659–18668, (2018).

Tuning Solvated Electrons by Polar-Nonpolar Oxide Heterostructure.
Wang Yanan^𝟙, Guo Hongli, Zheng Qijing, Saidi Wissam A., Zhao Jin.
Journal of Physical Chemistry Letters, 9, 3049–3056, (2018).

Superatom Molecular Orbital as An Interfacial Charge Separation State.
Guo Hongli^𝟙, Zhao Chuanyu, Zheng Qijing, Lan Zhenggang, Prezhdo Oleg V., Saidi Wissam A., Zhao Jin.
Journal of Physical Chemistry Letters, 9, 3485–3490, (2018).

Structure and Reactivity of Anatase TiO$_2$(001)-(1$times$4) Surface.
Sun Huijuan^𝟙, Lu Wencai, Zhao Jin.
Journal of Physical Chemistry C, 122, 14528–14536, (2018).

Phonon-Coupled Ultrafast Interlayer Charge Oscillation at van der Waals Heterostructure Interfaces.
Zheng Qijing^𝟙, Xie Yu, Lan Zhenggang, Prezhdo Oleg V., Saidi Wissam A., Zhao Jin.
Physical Review B, 97, 205417, (2018).

Experimentally Validated Structures of Supported Metal Nanoclusters on MoS$_2$.
Shi Yongliang^𝟙, Song Boao, Shahbazian-Yassar Reza, Zhao Jin, Saidi Wissam A..
Journal of Physical Chemistry Letters, 9, 2972–2978, (2018).

Strain-induced High-temperature Perovskite Ferromagnetic Insulator.
Meng Dechao^𝟙, Guo Hongli^𝟙, Cui Zhangzhang, Ma Chao, Zhao Jin, Lu Jiangbo, Xu Hui, Wang Zhicheng, Hu Xiang, Fu Zhengping, Peng Ranran, Guo Jinghua, Zhai Xiaofang, Brown Gail J., Knize Randy, Lu Yalin.
Proceedings of the National Academy of Sciences of the United States of America, 115, 2873–2877, (2018).

Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors.
Zhang lili^𝟙, Zheng Qijing^𝟙, Xie Yu, Lan Zhenggang, Prezhdo Oleg V., Saidi Wissam A., Zhao Jin.
Nano Letters, 18, 1592–1599, (2018).

Coherent Electron Transfer at the Ag/Graphite Heterojunction Interface.
Tan Shijing^𝟙, Dai Yanan, Zhang Shengmin, Liu Liming, Zhao Jin, Petek Hrvoje.
Physical Review Letters, 120, 126801, (2018).

Surface Adatom Mediated Structural Transformation in Bromoarene Monolayers: Precursor Phases in Surface Ullmann Reaction.
Fan Qitang^𝟙, Liu Liming, Dai Jingya, Wang Tao, Ju Huanxin, Zhao Jin, Kuttner Julian, Hilt Gerhard, Gottfried J. Michael, Zhu Junfa.
ACS Nano, 12, 2267–2274, (2018).

Plasmonic Coupling at a Metal/Semiconductor Interface.
Tan Shijing^𝟙, Argondizzo Adam, Ren Jindong, Liu Liming, Zhao Jin, Petek Hrvoje.
Nature Photonics, 11, 806–812, (2017).

Electronic Properties of Cr-N Codoped Rutile TiO$_2$(110) Thin Films.
Cheng Zhengwang^𝟙, Zhang lili^𝟙, Dong Shihui, Ma Xiaochuan, Ju Huanxin, Zhu Junfa, Cui Xuefeng, Zhao Jin, Wang Bing.
Surface Science, 666, 84–89, (2017).

Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface.
Zheng Qijing^𝟙, Saidi Wissam A., Xie Yu, Lan Zhenggang, Prezhdo Oleg V., Petek Hrvoje, Zhao Jin.
Nano Letters, 17, 6435–6442, (2017).

Ab Initio Nonadiabatic Molecular Dynamics Investigation on the Dynamics of Photogenerated Spin Hole Current in Cu-Doped MoS$_2$.
Zhao Chuanyu^𝟙, Zheng Qijing, Wu Jianlan, Zhao Jin.
Physical Review B, 96, 134308, (2017).

Ultrafast Plasmon-Enhanced Hot Electron Generation at Ag Nanocluster/Graphite Heterojunctions.
Tan Shijing^𝟙, Liu Liming, Dai Yanan, Ren Jindong, Zhao Jin, Petek Hrvoje.
Journal of the American Chemical Society, 139, 6160–6168, (2017).

Understanding the Intrinsic Chemical Activity of Anatase TiO$_2$(001)-(1$times$4) Surface.
Tang Haoqi^𝟙, Cheng Zhengwang^𝟙, Dong Shihui, Cui Xuefeng, Feng Hao, Ma Xiaochuan, Luo Bin, Zhao Aidi, Zhao Jin, Wang Bing.
Journal of Physical Chemistry C, 121, 1272–1282, (2017).

Structures of Defects on Anatase TiO$_2$(001) Surfaces.
Shi Yongliang^𝟙, Sun Huijuan, Nguyen Manh Cuong, Wang Caizhuang, Ho Kaiming, Saidi Wissam A., Zhao Jin.
Nanoscale, 9, 11553–11565, (2017).

Role of Surface Stress on the Reactivity of Anatase TiO$_2$(001).
Shi Yongliang^𝟙, Sun Huijuan, Saidi Wissam A., Nguyen Manh Cuong, Wang Cai Zhuang, Ho Kaiming, Yang Jinlong, Zhao Jin.
Journal of Physical Chemistry Letters, 8, 1764–1771, (2017).

Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO$_2$(110) Surface.
Liu Li Ming^𝟙, Zhao Jin.
Chinese Journal of Chemical Physics, 30, 312–318, (2017).

Ultrafast Dynamics of Photongenerated Holes at a CH$_3$OH/TiO$_2$ Rutile Interface.
Chu Weibin^𝟙, 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).

Dynamic Equilibrium of Reversible Reactions and Migration of Hydrogen Atoms Mediated by Diffusive Methanol on Rutile TiO$_2$(110)-(1×1) Surface.
Zheng Qijing^𝟙, Tan Shijing^𝟙, Feng Hao, Cui Xuefeng, Zhao Jin, Wang Bing.
Journal of Physical Chemistry C, 120, 7728–7735, (2016).

Temperature- and Coverage-Dependent Kinetics of Photocatalytic Reaction of Methanol on TiO$_2$(110)-(1×1) Surface.
Feng Hao^𝟙, 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).

Tunability of the Two-dimensional Electron Gas at the LaAlO$_3$/SrTiO$_3$ Interface by Strain-induced Ferroelectricity.
Guo Hongli^𝟙, Saidi Wissam A., Zhao Jin.
Physical Chemistry Chemical Physics, 18, 28474–28484, (2016).

Time-resolved Photoemission Study of the Electronic Structure and Dynamics of Chemisorbed Alkali Atoms on Ru(0001).
Zhang Shengmin^𝟙, Wang Cong, Cui Xuefeng, Wang Yanan, Argondizzo Adam, Zhao Jin, Petek Hrvoje.
Physical Review B, 93, 45401, (2016).

The Nanoparticle Size Effect in Graphene Cutting: A ``Pac-Man'' Mechanism.
Qiu Zongyang^𝟙, Song Li, Zhao Jin, Li Zhenyu, Yang Jinlong.
Angewandte Chemie - International Edition, 55, 9918–9921, (2016).

New Family of Dirac and Weyl Semimetals in $X$AuTe ($X$ = Na, K, Rb) Ternary Honeycomb Compounds.
Sun Hao^𝟙, Zhao Jin.
Science China: Physics, Mechanics and Astronomy, 59, 107011, (2016).

Nano-scale Polar-nonpolar Oxide Heterostructures for Photocatalysis.
Guo Hongli^𝟙, Saidi Wissam A., Yang Jinlong, Zhao Jin.
Nanoscale, 8, 6057–6063, (2016).

Half-metallicity in 2D Organometallic Honeycomb Frameworks.
Sun Hao^𝟙, Li Bin, Zhao Jin.
Journal of Physics Condensed Matter, 28, 425301, (2016).

Formaldehyde Adsorption and Decomposition on Rutile(110): A First-principles Study.
Liu Liming^𝟙, Zhao Jin.
Surface Science, 652, 156–162, (2016).

Dynamic Processes of Formaldehyde at Terminal Ti Sites on the Rutile TiO$_2$(110) Surface.
Feng Hao^𝟙, Liu Liming, Dong Shihui, Cui Xuefeng, Zhao Jin, Wang Bing.
Journal of Physical Chemistry C, 120, 24287–24293, (2016).

Oxidation of Anatase TiO$_2$(001) (1$times$4) Surface.
Chen Kuanda^𝟙, Shi Yong Liang, Zhao Jin.
Chinese Journal of Chemical Physics, 28, 664–668, (2015).

Cooperative Chemisorption-Induced Physisorption of CO$_2$ Molecules by Metal-Organic Chains.
Feng Min^𝟙, Petek Hrvoje, Shi Yongliang, Sun Hao, Zhao Jin, Calaza Florencia, Sterrer Martin, Freund Hans Joachim.
ACS Nano, 9, 12124–12136, (2015).

Tribromobenzene on Cu(111): Temperature-dependent Formation of Halogen-bonded, Organometallic, and Covalent Nanostructures.
Fan Qitang^𝟙, Wang Tao, Liu Liming, Zhao Jin, Zhu Junfa, Gottfried J. Michael.
Journal of Chemical Physics, 142, 101906, (2015).

Octahedral Pd@Pt$_1.8$Ni Core-shell Nanocrystals with Ultrathin PtNi Alloy Shells as Active Catalysts for Oxygen Reduction Reaction.
Zhao Xu^𝟙, Chen Sheng, Fang Zhicheng, Ding Jia, Sang Wei, Wang Youcheng, Zhao Jin, Peng Zhenmeng, Zeng Jie.
Journal of the American Chemical Society, 137, 2804–2807, (2015).

Ultrathin 2D Nanolayer of RuO$_2$ Effectively Enhances Charge Separation in the Photochemical Processes of TiO$_2$.
Xiang Guolei^𝟙, Guo Hongli, Long Yong, Xu Biao, He Jie, Zhao Jin, Wang Xun.
Small, 11, 4469–4474, (2015).

Ultrafast Multiphoton Pump-probe Photoemission Excitation Pathways in Rutile TiO$_2$(110).
Argondizzo Adam^𝟙, Cui Xuefeng, Wang Cong, Sun Huijuan, Shang Honghui, Zhao Jin, Petek Hrvoje.
Physical Review B, 91, 155429, (2015).

Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H$_2$O on TiO$_2$(110).
Migani Annapaola^𝟙, Mowbray Duncan J., Zhao Jin, Petek Hrvoje.
Journal of Chemical Theory and Computation, 11, 239–251, (2015).

Nano-scale Displacement Sensing Based on van der Waals Interactions.
Hu Lin^𝟙, Zhao Jin, Yang Jinlong.
Nanoscale, 7, 8962–8967, (2015).

Electronic Structures of Bare and Terephthalic Acid Adsorbed TiO$_2$(110)-(1$times$2) Reconstructed Surfaces: Origin and Reactivity of the Band Gap States.
Zhang Wenhua^𝟙, Liu Liming, Wan Li, Liu Lingyun, Cao Liang, Xu Faqiang, Zhao Jin, Wu Ziyu.
Physical Chemistry Chemical Physics, 17, 20144–20153, (2015).

Computational Investigation of Acene-modified Zinc-porphyrin Based Sensitizers for Dye-sensitized Solar Cells.
Liu Yan Fang^𝟙, Guan Jing, Hu Deping, Du Likai, Sun Hao, Gao Jun, Zhao Jin, Lan Zhenggang.
Journal of Physical Chemistry C, 119, 8417–8430, (2015).

Comparing Quasiparticle H$_2$O Level Alignment on Anatase and Rutile TiO$_2$.
Sun Huijuan^𝟙, Mowbray Duncan J., Migani Annapaola, Zhao Jin, Petek Hrvoje, Rubio Angel.
ACS Catalysis, 5, 4242–4254, (2015).

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

Self-catalyzed Carbon Dioxide Adsorption by Metal-organic Chains on Gold Surfaces.
Feng Min^𝟙, Sun Hao, Zhao Jin, Petek Hrvoje.
ACS Nano, 8, 8644–8652, (2014).

Non-nuclear Electron Transport Channels in Hollow Molecules.
Zhao Jin^𝟙, Petek Hrvoje.
Physical Review B, 90, 075412, (2014).

First-principles Study of Fluorine Substitution on Two-dimensional Germanane.
Hu Lin^𝟙, Zhao Jin, Yang Jinlong.
Journal of Physics Condensed Matter, 26, 335302, (2014).

Covalent, Organometallic, and Halogen-bonded Nanomeshes from Tetrabromo-terphenyl by Surface-assisted Synthesis on Cu(111).
Fan Qitang^𝟙, Wang Cici, Liu Liming, Han Yong, Zhao Jin, Zhu Junfa, Kuttner Julian, Hilt Gerhard, Gottfried J. Michael.
Journal of Physical Chemistry C, 118, 13018–13025, (2014).

Quasiparticle Level Alignment for Photocatalytic Interfaces.
Migani Annapaoala^𝟙, Mowbray Duncan J., Zhao Jin, Petek Hrvoje, Rubio Angel.
Journal of Chemical Theory and Computation, 10, 2103–2113, (2014).

Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces.
Zhao Jin^𝟙, Feng Min, Dougherty Daniel Barker, Sun Hao, Petek Hrvoje.
ACS Nano, 8, 10988–10997, (2014).

Energy Stabilization of the $s$-symmetry Superatom Molecular Orbital by Endohedral Doping of C$_82$ Fullerene with a Lanthanum Atom.
Feng Min^𝟙, Shi Yongliang, Lin Chungwei, Zhao Jin, Liu Fupin, Yang Shangfeng, Petek Hrvoje.
Physical Review B, 88, 75417, (2013).

Semihydrogenated BN Sheet: A Promising Visible-light Driven Photocatalyst for Water Splitting.
Li Xingxing^𝟙, Zhao Jin, Yang Jinlong.
Scientific Reports, 3, 1858, (2013).

Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide(001) Surface.
Wang Yang^𝟙, Sun Huijuan^𝟙, Tan Shijing, Feng Hao, Cheng Zhengwang, Zhao Jin, Zhao Aidi, Wang Bing, Luo Yi, Yang Jinlong, Hou J. G..
Nature Communications, 4, 1–8, (2013).

Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO$_2$(110).
Migani Annapaola^𝟙, Mowbray Duncan J., Iacomino Amilcare, Zhao Jin, Petek Hrvoje, Rubio Angel.
Journal of the American Chemical Society, 135, 11429–11432, (2013).

Giant Photovoltaic Effects Driven by Residual Polar Field within Unit-cell-scale LaAlO$_3$ Films on SrTiO$_3$.
Liang Haixing^𝟙, Cheng Long, Zhai Xiaofang, Pan Nan, Guo Hongli, Zhao Jin, Zhang Hui, Li Lin, Zhang Xiaoqiang, Wang Xiaoping, Zeng Changgan, Zhang Zhenyu, Hou J. G..
Scientific Reports, 3, 1975, (2013).

Band Formation in a Molecular Quantum Well via 2d Superatom Orbital Interactions.
Dougherty Daniel B.^𝟙, Feng Min, Petek Hrvoje, Yates John T., Zhao Jin.
Physical Review Letters, 109, 266802, (2012).

A Multi-state Single-molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage.
Huang Tian^𝟙, Zhao Jin, Feng Min, Popov Alexey A., Yang Shangfeng, Dunsch Lothar, Petek Hrvoje.
Chemical Physics Letters, 552, 1–12, (2012).

Orthogonal Intermolecular Interactions of CO Molecules on a One-dimensional Substrate.
Feng Min^𝟙, Lin Chungwei, Zhao Jin, Petek Hrvoje.
Annual Review of Physical Chemistry, 63, 201–224, (2012).

Theory of Orthogonal Interactions of CO Molecules on a One-dimensional Substrate.
Lin Chungwei^𝟙, Feng Min, Zhao Jin, Cabrera-Sanfelix Pepa, Arnau Andres, Sánchez-Portal Daniel, Petek Hrvoje.
Physical Review B, 85, 125426, (2012).

Observation of Photocatalytic Dissociation of Water on Terminal Ti sites of TiO$_2$(110)-1$times$1 Surface.
Tan Shijing^𝟙, Feng Hao, Ji Yongfei, Wang Yang, Zhao Jin, Zhao Aidi, Wang Bing, Luo Yi, Yang Jinlong, Hou J. G..
Journal of the American Chemical Society, 134, 9978–9985, (2012).

A Molecular Switch Based on Current-driven Rotation of an Encapsulated Cluster within a Fullerene Cage.
Huang Tian^𝟙, Zhao Jin, Feng Min, Popov Alexey A., Yang Shangfeng, Dunsch Lothar, Petek Hrvoje.
Nano Letters, 11, 5327–5332, (2011).

Orthogonal Interactions of CO Molecules on a One-dimensional Substrate.
Feng Min^𝟙, Cabrera-Sanfelix Pepa, Lin Chungwei, Arnau Andres, Sánchez-Portal Daniel, Zhao Jin, Echenique Pedro M., Petek Hrvoje.
ACS Nano, 5, 8877–8883, (2011).

Current-driven Dynamics in Molecular Junctions: Endohedral Fullerenes.
Jorn Ryan^𝟙, Zhao Jin, Petek Hrvoje, Seideman Tamar.
ACS Nano, 5, 7858–7865, (2011).

The Electronic Properties of Superatom States of Hollow Molecules.
Feng Min^𝟙, Zhao Jin, Huang Tian, Zhu Xiaoyang, Petek Hrvoje.
Accounts of Chemical Research, 44, 360–368, (2011).

Two-photon Photoemission Study of the Coverage-dependent Electronic Structure of Chemisorbed Alkali Atoms on a Ag(111) Surface.
Wang Lei Ming^𝟙, Sametoglu Vahit, Winkelmann Aimo, Zhao Jin, Petek Hrvoje.
Journal of Physical Chemistry A, 115, 9479–9484, (2011).

CO$_2$ Dissociation Activated through Electron Attachment on the Reduced Rutile TiO$_2$(110)-1$times$1 Surface.
Tan Shijing^𝟙, Zhao Yan, Zhao Jin, Wang Zhuo, Ma Chuanxu, Zhao Aidi, Wang Bing, Luo Yi, Yang Jinlong, Hou Jianguo.
Physical Review B, 84, 155418, (2011).

Ultrafast Interfacial Proton-coupled Electron Transfer.
Petek Hrvoje^𝟙, Zhao Jin.
Chemical Reviews, 110, 7082–7099, (2010).

Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes.
Hu Shuanglin^𝟙, Zhao Jin, Jin Yingdi, Yang Jinlong, Petek Hrvoje, Hou J. G..
Nano Letters, 10, 4830–4838, (2010).

Superatom Orbitals of Sc$_3$N@C$_80$ and Their Intermolecular Hybridization on Cu(110)-(2$times$1)-O Surface.
Huang Tian^𝟙, Zhao Jin, Feng Min, Petek Hrvoje, Yang Shangfeng, Dunsch Lothar.
Physical Review B, 81, 85434, (2010).

Self-energy and Excitonic Effects in the Electronic and Optical Properties of TiO$_2$ Crystalline Phases.
Chiodo Letizia^𝟙, García-Lastra Juan Maria, Iacomino Amilcare, Ossicini Stefano, Zhao Jin, Petek Hrvoje, Rubio Angel.
Physical Review B, 82, 45207, (2010).

Spectral Properties of Cs and Ba on Cu(111) at Very Low Coverage: Two-photon Photoemission Spectroscopy and Electronic Structure Theory.
Achilli S.^𝟙, Trioni M. I., Chulkov E. V., Echenique P. M., Sametoglu V., Pontius N., Winkelmann A., Kubo A., Zhao J., Petek H..
Physical Review B, 80, 245419, (2009).

Image Potential States in Graphene.
Silkin V. M.^𝟙, Zhao J., Guinea F., Chulkov E. V., Echenique P. M., Petek H..
Physical Review B, 80, 121408, (2009).

Theoretical Study of the Molecular and Electronic Structure of Methanol on a TiO$_2$(110) Surface.
Zhao Jin^𝟙, Yang Jinlong, Petek Hrvoje.
Physical Review B, 80, 235416, (2009).

The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites.
Zhao Jin^𝟙, Feng Min, Yang Jinlong, Petek Hrvoje.
ACS Nano, 3, 853–864, (2009).

The Electronic Structure of Oxygen Atom Vacancy and Hydroxyl Impurity Defects on Titanium Dioxide (110) Surface.
Minato Taketoshi^𝟙, Sainoo Yasuyuki, Kim Yousoo, Kato Hiroyuki S., Aika Ken Ichi, Kawai Maki, Zhao Jin, Petek Hrvoje, Huang Tian, He Wei, Wang Bing, Wang Zhuo, Zhao Yan, Yang Jinlong, Hou J. G..
Journal of Chemical Physics, 130, 124502, (2009).

Electronic Potential of a Chemisorption Interface.
Zhao Jin^𝟙, Pontius Niko, Winkelmann Aimo, Sametoglu Vahit, Kubo Atsushi, Borisov Andrei G., Sánchez-Portal Daniel, Silkin V. M., Chulkov Eugene V., Echenique Pedro M., Petek Hrvoje.
Physical Review B, 78, 085419, (2008).

Atomlike, Hollow-core-bound Molecular Orbitals of C$_60$.
Feng Min^𝟙, Zhao Jin, Petek Hrvoje.
Science, 320, 359–362, (2008).

Interferometric Two-photon Photoemission Correlation Technique and Femtosecond Wet-electron Dynamics at the TiO$_2$(110) Surface.
Li Bin^𝟙, Zhao Jin, Feng Min, Onda Ken.
Frontiers of Physics in China, 3, 26–40, (2008).

$π$ Resonance of Chemisorbed Alkali Atoms on Noble Metals.
Borisov A. G.^𝟙, Sametoglu V., Winkelmann A., Kubo A., Pontius N., Zhao J., Silkin V. M., Gauyacq J. P., Chulkov E. V., Echenique P. M., Petek H..
Physical Review Letters, 101, 266801, (2008).

Nanoscale Templating of Close-packed C$_60$ Nanowires.
Feng Min^𝟙, Lee Junseok, Zhao Jin, Yates John T., Petek Hrvoje.
Journal of the American Chemical Society, 129, 12394–12395, (2007).

Angle-dependent Study of a Direct Optical Transition in the $sp$-bands of Ag(111) by One- and Two-photon Photoemission.
Winkelmann Aimo^𝟙, Sametoglu Vahit, Zhao Jin, Kubo Atsushi, Petek Hrvoje.
Physical Review B, 76, 195428, (2007).

Solvated Electrons on Metal Oxide Surfaces.
Zhao Jin^𝟙, Li Bin, Onda Ken, Feng Min, Petek Hrvoje.
Chemical Reviews, 106, 4402–4427, (2006).

Ultrafast proton-coupled electron transfer in heterogenous photocatalysis.
Zhao Jin^𝟙, Onda Ken, Li Bin, Petek Hrvoje.
Physical Chemistry of Interfaces and Nanomaterials V, 6325, 63250W, (2006).

Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO$_2$(110).
Zhao Jin^𝟙, Li Bin, Jordan Kenneth D., Yang Jinlong, Petek Hrvoje.
Physical Review B, 73, 195309, (2006).

Ultrafast Interfacial Proton-coupled Electron Transfer.
Li Bin^𝟙, Zhao Jin, Onda Ken, Jordan Kennath D., Yang Jinlong, Petek Hrvoje.
Science, 311, 1436–1440, (2006).

Single-electron Tunneling Spectroscopy of Single C$_60$ in Double-barrier Tunnel Junction.
Li Bin^𝟙, Zeng Changgan, Zhao Jin, Yang Jinlong, Hou J. G., Zhu Qingshi.
Journal of Chemical Physics, 124, 64709, (2006).

Single C$_59$N Molecule as a Molecular Rectifier.
Zhao Jin^𝟙, Zeng Changgan, Cheng Xin, Wang Kedong, Wang Guanwu, Yang Jinlong, Hou J. G., Zhu Qingshi.
Physical Review Letters, 95, 45502, (2005).

Wet Electrons at the H$_2$O/TiO$_2$(110) Surface.
Onda Ken^𝟙, Li Bin, Zhao Jin, Jordan Kenneth D., Yang Jinlong, Petek Hrvoje.
Science, 308, 1154–1158, (2005).

The Electronic Structure of Methanol Covered TiO$_2$(110) Surfaces.
Onda Ken^𝟙, Li Bin, Zhao Jin, Petek Hrvoje.
Surface Science, 593, 32–37, (2005).

Electronic Transport Properties of Single C$_60$ Molecules and Device Applications.
Zhao Jin^𝟙, Miao Bin, Zhao Liang, Hou J. G..
International Journal of Nanotechnology, 1, 157–169, (2004).

Unveiling Metal-cage Hybrid States in a Single Endohedral Metallofullerene.
Wang Kedong^𝟙, Zhao Jin, Yang Shangfeng, Chen Lan, Li Qunxiang, Wang Bing, Yang Shihe, Yang Jinlong, Hou J. G., Zhu Qingshi.
Physical Review Letters, 91, 185504, (2003).

Electronic transport properties of single fullerene molecules.
Zhao Jin^𝟙, Miao Bin, Zhao Liang, Hou J. G..
Nanotechnology, 5118, 425, (2003).

Theoretical Study of Small Two-dimensional Gold Clusters.
Zhao Jin^𝟙, Yang Jinlong, Hou J. G..
Physical Review B, 67, 854041–854046, (2003).