Publication List

2024 Publications:

    1. 1.        Longqing Yang, Jiaan Cao, Xiangyang Li, Lyuzhou Ye*, YiJing Yan, and Xiao Zheng*, “Theoretical identification of key structural factors for strong magnetic anisotropy in Ni(II) complexes”, Chin. J. Chem. Phys.37, (1), 70-78 (2024). DOI: 10.1063/1674-0068/cjcp2305044

      2.        Xiangzhong Zeng, Daochi Zhang, Lyuzhou Ye, Long Cao, Rui-Xue Xu, Xiao Zheng*, and Massimiliano Di Ventra*, “Kondo cooling in quantum impurity systems”, Phys. Rev. B109, (11), 115423 (2024). DOI: 10.1103/PhysRevB.109.115423

      3.        Longqing Yang, Jiaan Cao, Xiangyang Li, Lyuzhou Ye, Y. J. Yan, and X. Zheng, “Theoretical Identification of the Key Structural Factors for Strong Magnetic Anisotropy in Ni(II) Complexes”, Chin. J. Chem. Phys.37, 70–78 (2024).

      4.        Y. Su, Y. Wang, R. X. Xu and Y. J. Yan, “Generalized system-bath entanglement theorem for Gaussian environments”, J. Chem. Phys.160, 084104 (2024).

2023 Publications:

    1. 1.        Daochi Zhang, Lijun Zuo, Lyuzhou Ye, Zi-Hao Chen, Yao Wang, Rui-Xue Xu, Xiao Zheng*, and YiJing Yan, “Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems”, J. Chem. Phys. 158, (1), 014106 (2023). DOI: 10.1063/5.0131739

      2.        Xiaoli Wang, Qingfeng Zhuang, Ping Wu, Leifang Liu, Fang Wang, Xiaolei Zhang, Xiangyang Li*, and Xiao Zheng, “Tweezer-like magnetic tip control of the local spin state in the FeOEP/Pb(111) adsorption system: a preliminary exploration based on first-principles calculations”, Nanoscale 15, (5), 2369-2376 (2023). DOI: 10.1039/d2nr04379c

      3.        Jiaan Cao, Lyuzhou Ye, Rui-Xue Xu, Xiao Zheng*, and YiJing Yan, “Recent advances in fermionic hierarchical equations of motion method for strongly correlated quantum impurity systems”, JUSTC 53, (3), 0302 (2023). DOI: 10.52396/JUSTC-2022-0164

      4.        JingChun Wang, Yao Wang, Rui-Xue Xu, GuanHua Chen, and Xiao Zheng*, “A semilocal machine-learning correction to density functional approximations”, J. Chem. Phys. 158, (15), 154107 (2023). DOI: 10.1063/5.0148438

      5.        Yu Su, Zi-Hao Chen, Yao Wang*, Xiao Zheng, Rui-Xue Xu, and YiJing Yan*, “Extended dissipaton equation of motion for electronic open quantum systems: Application to the Kondo impurity model”, J. Chem. Phys. 159, (2), 024113 (2023). DOI: 10.1063/5.0155585

      6.        Jiang Wu, Sai-Mang Pun, Xiao Zheng, and GuanHua Chen*, “Construct exchange-correlation functional via machine learning”, J. Chem. Phys. 159, (9), 090901 (2023). DOI: 10.1063/5.0150587

      7.        Ge Yang, Wenwen Shi, Yunyang Qin, Xiao Zheng*, Zheng Meng, and Hai-Long Jiang*, “Turning on asymmetric catalysis of achiral metal-organic frameworks by imparting chiral microenvironment”, Angew. Chem. Int. Ed. 62, (38), e202308089 (2023). DOI: 10.1002/anie.202308089

      8.        Xiangzhong Zeng, Lyuzhou Ye*, Rui-Xue Xu, and Xiao Zheng*, “Peltier effect in noninteracting double quantum dots”, Chin. J. Chem. Phys. 36, (4), 404-410 (2023). DOI: 10.1063/1674-0068/cjcp2205091

      9.    Qingfeng Zhuang, Lijun Zuo, Xiangyang Li, Lyuzhou Ye*, Xiao Zheng, and YiJing Yan, “Fe-induced Kondo peak splitting in tip-functionalized scanning tunneling spectroscopy: A first-principles-based simulation”, Chem. Phys. Lett. 830, 140813 (2023). DOI: 10.1016/j.cplett.2023.140813

      10.    Jie Fang, Zi-Hao Chen, Yao Wang, R. X. Xu, and Y.J. Yan, “Correlated Driving-and-Dissipation Equation for non-Condon Spectroscopy with the Herzberg-Teller Vibronic Coupling”, J. Chin. Chem. Soc. (Taipei) 70, 662–668 (2023); “Special Issue in Memory of Professor Sheng-Hsien Lin”

      11.   Zi-Hao Chen, Yao Wang, R. X. Xu, and Y.J. Yan, “Open Quantum Systems with Nonlinear Environmental Backactions: Extended Dissipaton Theory versus Core-System Hierarchy Construction”, J. Chem. Phys. 158, 074102 (2023).

      12.    HuiMin Ma,Jörn Manz,HuiHui Wang,YiJing Yan,and Yonggang Yang, Ultrafast Laser Induced Charge Migration in Polyatomic Molecules: A General Method with Application to Pyrene”, J. Chem. Phys. 158, 124306(2023).

      13.    Xiang Li, Yu Su, Zi-Hao Chen, Yao Wang*, Rui-Xue Xu, Xiao Zheng*, and YiJing Yan*“Dissipatons as Generalized Brownian Particles for Open Quantum Systems: Dissipaton-Embedded Quantum Master Equation”, J. Chem. Phys. 158, 214110 (2023).

      14.    Xin-Hai Tong, Hong Gong, Y. Wang, R. X. Xu, and Y. J. Yan, “Multimode Brownian Oscillators: Exact Solutions to Heat Transport”, J. Chem. Phys. 159, 024117 (2023).

      15.    Y. Wang, “On the lower bound of the Heisenberg uncertainty product in the Boltzmann states”, EPL 143, 20001 (2023).

      16.    W. Liu, Z. H. Chen, Y. Su, Y. Wang and W. J. Dou, “Predicting rate kernels via dynamic mode decomposition”, J. Chem. Phys. 159, 144110 (2023).

      17.    J. C. Wang, Y. Su, H. Y. Cheng, Y. Wang and R. X. Xu, “Copula approach to exchange-correlation hole in many-electron systems with strong correlations”, Chin. J. Chem. Phys. 36(6), 685-690 (2023).

      18.    Shao, R.Y. #, Xu, X.C. #, Zhou, Z.H., Zeng, W.J., Song, T.W., Yin, P., Li, A., Ma, C.S., Tong, L., Kong, Y. * and Liang, H.W. *. Promoting ordering degree of intermetallic fuel cell catalysts by low-melting-point metal doping. Nat. Comm. 14(1) 5896. (2023)

      19.    Huang, L., Li, Y., Sha, S., Ge, B., Wu, Y., Yan, J. *, Kong, Y. *, and Zhang, J. * Engineering Multiple Microstructural Defects for Record‐Breaking Thermoelectric Properties of Chalcopyrite Cu1‐xAgxGaTe2. Small, 2206865 (2023)

2022 Publications:

    1. 1.        Lei Cui, DaDi Zhang*, Yuan Kong*, and Xiao Zheng, “CO2 reduction on metal-doped SnO2(110) surface catalysts: Manipulating the product by changing the ratio of Sn:O”, Chin. J. Chem. Phys. 35, 413 (2022).  DOI:10.1063/1674-0068/cjcp2104077

      2.        Zhi-Zheng Wu, Xiao-Long Zhang, Zhuang-Zhuang Niu, Fei-Yue Gao, Peng-Peng Yang, Li-Ping Chi, Lei Shi, Wen-Sen Wei, Ren Liu, Zhi Chen, Shaojin Hu, Xiao Zheng, and Min-Rui Gao*, “Identification of Cu(100)/Cu(111) interfaces as superior active sites for CO dimerization during CO2 electroreduction”, J. Am. Chem. Soc. 144, 259-269 (2022). DOI:10.1021/jacs.1c09508

      3.        Yan-Ru Wang, Qing-Feng Zhuang, Yi Li, Ya-Lin Hu, Yang-Yi Liu*, Qiao-Bao Zhang, Lei Shi, Chuan-Xin He, Xiao Zheng, and Shu-Hong Yu*, “Bio-inspired synthesis of transition-metal oxide hybrid ultrathin nanosheets for enhancing the cycling stability in lithium-ion batteries”, Nano Research 15, 5064-5071 (2022). DOI:10.1007/s12274-021-4030-7

      4.        Xiongzhi Zeng, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li*, and Jinlong Yang*, “Computational characterization of nanosystems”, Chin. J. Chem. Phys. 35, 1 (2022). DOI:10.1063/1674-0068/cjcp2111233

      5.        JingChun Wang, DaDi Zhang, Rui-Xue Xu, ChiYung Yam, GuanHua Chen, and Xiao Zheng*, “Improving density functional prediction of molecular thermochemical properties with a machine-learning-corrected generalized gradient approximation”, J. Phys. Chem. A 126, (6), 970-978 (2022). DOI:10.1021/acs.jpca.1c10491

      6.        YongXi Cheng, ZhenHua Li*, Xiao Zheng, JianHua Wei*, Hong-Gang Luo*, Hai-Qing Lin, and YiJing Yan, “Magnetic field dependent Kondo transport through double quantum dots system”, Ann. Phys. (Berlin) 2100439 (2022). DOI:10.1002/andp.202100439

      7.        Qingfeng Zhuang, Xiaoli Wang, Lyuzhou Ye*, YiJing Yan, and Xiao Zheng*, “Origin of asymmetric splitting of Kondo peak in spin-polarized scanning tunneling spectroscopy: Insights from first-principles-based simulations”, J. Phys. Chem. Lett. 13, (9), 2094-2100 (2022). DOI:10.1021/acs.jpclett.2c00228

      8.        ZhenHua Li, YongXi Cheng, Xiao Zheng, JianHua Wei, YiJing Yan, and Hong-Gang Luo*, “Study the mixed valence problem in asymmetric Anderson model: Fano-Kondo resonance around Fermi level”, J. Phys.: Condens. Matter 34, 255601 (2022). DOI: 10.1088/1361-648X/ac640a

      9.        Yan-Ru Wang, Qingfeng Zhuang, Rui Cao, Yi Li, Fei-Yue Gao, Zhao-Rui Li, Zhen He, Lei Shi, Yu-Feng Meng, Xu Li, Jin-Long Wang, Yu Duan, Min-Rui Gao, Xiao Zheng, and Shu-Hong Yu*, “Reduction-controlled atomic migration for single atom alloy library”, Nano Lett. 22, 4232-4239 (2022). DOI: 10.1021/acs.nanolett.2c01314

      10.    Zi-Hao Chen, Yao Wang, Xiao Zheng, Rui-Xue Xu, and YiJing Yan*, “Universal time-domain Prony fitting decomposition for optimized hierarchical quantum master equations”, J. Chem. Phys. 156, 221102 (2022). DOI: 10.1063/5.0095961

      11.    Yao Wang*, Zi-Hao Chen, Rui-Xue Xu, Xiao Zheng, and YiJing Yan*, “A statistical quasi-particles thermofield theory with Gaussian environments: System-bath entanglement theorem for nonequilibrium correlation functions”, J. Chem. Phys. 157, 044102 (2022). DOI: 10.1063/5.0094875

      12.    Hong Gong, Yao Wang*, Xiao Zheng, Rui-Xue Xu, and YiJing Yan*, “Nonequilibrium work distributions in quantum impurity system-bath mixing processes”, J. Chem. Phys. 157, 054109 (2022). DOI: 10.1063/5.0095549

      13.    Qingfeng Zhuang, Lyuzhou Ye, and Xiao Zheng*, “Competition between spin excitation and Kondo correlation in magnetic molecular junctions: Theoretical insight from first-principles-based simulations”, Current Chinese Science 2, 310-324 (2022). DOI: 10.2174/2210298102666220302095638

      14.    Yun-An Yan*, Xiao Zheng, and Jiushu Shao, “Piecewise ensemble averaging stochastic Liouville equations for simulating non-Markovian quantum dynamics”, New J. Phys. 24, 103012 (2022). DOI: 10.1088/1367-2630/ac94f1

      15.    Ya-Rong Zheng, ShaoJin Hu, Xiao-Long Zhang, Huanxin Ju, Zhenbin Wang, Peng-Ju Tan, Rui Wu, Fei-Yue Gao, Taotao Zhuang, Xiao Zheng, Junfa Zhu, Min-Rui Gao*, and Shu-Hong Yu*, “Black phosphorous mediates surface charge redistribution of CoSe2 for electrochemical H2O2 production in acidic electrolytes”, Adv. Mater. 34, 2205414 (2022). DOI: 10.1002/adma.202205414

      16.    Xu Ding, Daochi Zhang, Lyuzhou Ye*, Xiao Zheng*, and YiJing Yan, “On the practical truncation tier of fermionic hierarchical equations of motion”, J. Chem. Phys. 157, (22), 224107 (2022). DOI: 10.1063/5.0130355

      17.    Jiaan Cao, Lyuzhou Ye†*, Dawei He, Xiao Zheng*, and Shaul Mukamel, “Magnet-free time-resolved magnetic circular dichroism with pulsed vector beams”, J. Phys. Chem. Lett. 13, (48), 11300-11306 (2022). DOI: 10.1021/acs.jpclett.2c03370

      18.    Lijun Zuo, Qingfeng Zhuang, Lyuzhou Ye*, YiJing Yan, and Xiao Zheng*, “Unveiling the decisive factor for the sharp transition in the scanning tunneling spectroscopy of a single nickelocene molecule”, J. Phys. Chem. Lett. 13, (48), 11262-11270 (2022). DOI: 10.1021/acs.jpclett.2c03168

      19.    Xue Yan Cui, Y. J. Yan, and Jian Hua Wei, “Theoretical Study on the Exciton Dynamics of Coherent Excitation Energy Transfer in the Phycoerythrin 545 Light-Harvesting Complex”, Chin. Phys. B 31, 018201 (2022).

      20.    Qingfeng Zhuang, Xiaoli Wang, Lyuzhou Ye, Y.J. Yan, and X. Zheng, “Origin of Asymmetric Splitting of Kondo Peak in Spin-Polarized Scanning Tunneling Spectroscopy: Insights from First-Principles-Based Simulations”, J. Phys. Chem. Lett. 13, 2094-2100 (2022).

      21.    Yu Su, Zi-Hao Chen, Hao-Jie Zhu, Yao Wang, Lu Han, R. X. Xu, and Y. J. Yan, “Electron Transfer under the Floquet Modulation in Donor-Bridge-Acceptor Systems”, J. Phys. Chem. A 126, 4554-61 (2022).

      22.    Jie Fang, Zi-Hao Chen, Yu Su, Zi-Fan Zhu, Yao Wang, R. X. Xu, and Y.J. Yan, “Coherent Excitation Energy Transfer in Model Photosynthetic Reaction Center: Effects of non-Markovian Quantum Environment”, J. Chem. Phys. 157, 084119 (2022).

      23.    Y. Wang and Y.J. Yan, “Quantum Mechanics of Open Systems: Dissipaton Theories”, J. Chem. Phys. 157, 170901 (2022; Prospective).

      24.     Yi Shan Xu, J. S. Jin, S. K. Wang, and Y.J. Yan, “Memory-Effect-Preserving Quantum Master Equation Approach to Noise Spectrum of Transport Current”, Phys. Rev. E 106, 064130 (2022).

      25.    Zhang, B. *, Cao, L., Tang, C., Tan, C., Cheng, N., Lai, W., Wang, Y., Cheng, Z. Dong, J., Kong, Y. *, Dou, S., and Zhao, S*. Atomically Dispersed Dual-Site Cathode with a Record High Sulfur Mass Loading for High-Performance RoomTemperature SodiumSulfur Batteries. Adv. Mater., 2206828(2022).

      26.    Zhang, Z.#, Feng, C.#, Wang, D.#, Zhou, S., Wang, R., Hu, S., Li, H., Zuo, M., Kong, Y.*, Bao, J*. and Zeng, J.*. Selectively anchoring single atoms on specific sites of supports for improved oxygen evolution. Nat. Comm.13(1), 1-10 (2022)

      27.    Tan, H.#, Ji, Q.#, Wang, C., Duan, H., Kong, Y.*, Wang, Y., Feng, S., Lv, L., Hu, F., Zhang, W.,Chu, W. *, Sun, Z.,Yan, W.*Asymmetrical p back-donation of hetero-dicationic Mo4+-Mo6+ pairs for enhanced electrochemical nitrogen reduction. Nano Res.15(4), 3010-3016 (2022)

      28.    Sun, J.#, Xue, H.#, Zhang, Y.#, Zhang, X.L., Guo, N., Song, T., Dong, H., Kong, Y.*, Zhang, J.* and Wang, Q.*Unraveling the synergistic effect of heteroatomic substitution and vacancy engineering in CoFe2O4 for superior electrocatalysis performance. Nano Lett. 22(8), 3503-3511 (2022)

      29.    Chang, F.*, Wang, X., Yang, C., Li, S., Wang, J., Yang, W., Dong, F., Hu, X.*, Liu, D.G.* and Kong, Y.*Enhanced photocatalytic NO removal with the superior selectivity for NO2/NO3 species of Bi12GeO20-based composites via a ball-milling treatment: Synergetic effect of surface oxygen vacancies and np heterojunctions. Composites Part B: Engineering  231, 109600 (2022)

      30.    Chang, F., * Yang, C., Wang, X.,Zhao, S.,Wang, J.,Yang, W.,Dong, F., Zhu, G. *, and Kong, Y. * Mechanical ball-milling preparation and superior photocatalytic NO elimination of Z-scheme Bi12SiO20-based heterojunctions with surface oxygen vacancies. J. Clean. Prod., 135167(2022)

      31.    Zhou, Z.#, Kong, Y.#, Tan, H.*, Huang, Q., Wang, C., Pei, Z., Wang, H., Liu, Y., Wang, Y., Li, S., Liao, X., Yan, W.  and Zhao, S.*Cationvacancyenriched nickel phosphide for efficient electrosynthesis of hydrogen peroxides. Adv. Mater. 34(16), 2106541 (2022)

      32.    Yu, Z. #, Duan, Y. #, Kong, Y. #, Zhang, X., Feng, X., Chen, Y., Wang, H., Yu, X., Ma, T., Zheng, X., Zhu, J., Gao, M. *, and Yu, S. * General synthesis of perovskite oxide nanotubes with tunable transition metal-oxygen covalency for efficient water electrooxidation in neutral media. J. Am. Chem. Soc. 144(29), 13163-13173(2022)

      33.    Qi, Y.#, Zhang, J.#, Kong, Y.#, Zhao, Y., Chen, S., Li, D., Liu, W., Chen, Y., Xie, T., Cui, J., Li, C.*, Domen, K and Zhang, F.* Unraveling of cocatalysts photodeposited selectively on facets of BiVO4 to boost solar water splitting. Nat. Comm. 13(1), 1-9 (2022)

      34.    Feng, C.#, Zhang, Z.#, Wang, D.#, Kong, Y.#, Wei, J., Wang, R., Ma, P., Li, H., Geng, Z., Zuo, M. Bao, J., Zhou, S.* and Zeng, J.*Tuning the electronic and steric interaction at the atomic interface for enhanced oxygen evolution. J. Am. Chem. Soc. 144(21), 9271–9279 (2022)

2021 Publications:

    1. 1.        Huanhuan Liu, Jia Lei, Shangjie Yang, Fengfeng Qin, Lei Cui, Yuan Kong*, Xiao Zheng, Tao Duan, Wenkun Zhu*, and Rong He*, “Boosting the oxygen evolution activity over cobalt nitride nanosheets through optimizing the electronic configuration”, Appl. Catal. B 286, 119894 (2021).

      2.        Xiangzhong Zeng, Lyuzhou Ye, Daochi Zhang, Rui-Xue Xu, Xiao Zheng*, and Massimiliano Di Ventra*, “Effect of quantum resonances on local temperature in nonequilibrium open systems”, Phys. Rev. B 103, (8), 085411 (2021).

      3.        Hou-Ming Xu, Chao Gu, Xiao-Long Zhang, Lei Shi, Qiang Gao, Shaojin Hu, Shi-Kui Han*, Xiao Zheng, Min-Rui Gao*, and Shu-Hong Yu*, “Phase-controlled 1T transition-metal dichalcogenide-based multidimensional hybrid nanostructures”, CCS Chem. 3, 58-68 (2021).

      4.        Xiao-Long Zhang, Peng-Peng Yang, Ya-Rong Zheng, Yu Duan, Shao-Jin Hu, Tao Ma, Fei-Yue Gao, Zhuang-Zhuang Niu, Zhi-Zheng Wu, Shuai Qin, Li-Ping Chi, Xingxing Yu, Rui Wu, Chao Gu, Cheng-Ming Wang, Xu-Sheng Zheng, Xiao Zheng, Jun-Fa Zhu, and Min-Rui Gao*, “An efficient turing-type Ag2Se-CoSe2 multi-interfacial oxygen-evolving electrocatalyst”, Angew. Chem. Int. Ed. 60, (12), 6553-6560 (2021). DOI:10.1002/anie.202017016

      5.        Yao Wang*, Yu Su, Rui-Xue Xu, Xiao Zheng, and YiJing Yan, “Marcus' electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios”, Chin. J. Chem. Phys. 34, (4), 462-470 (2021). DOI:10.1063/1674-0068/cjcp2101004

      6.        Lyuzhou Ye, Longqing Yang, Xiao Zheng*, and Shaul Mukamel, “Enhancing circular dichroism signals with vector beams”, Phys. Rev. Lett. 126, (12), 123001 (2021). DOI: 10.1103/PhysRevLett.126.123001

      7.        Faiza Uzma, Longqing Yang, Dawei He, Xiaoli Wang, Shaojin Hu, Lyuzhou Ye*, Xiao Zheng*, and YiJing Yan, “Understanding the sub-meV-precision tuning of magnetic anisotropy of single-molecule junction”, J. Phys. Chem. C 125, (12), 6990-6997 (2021).

      8.        Shaojin Hu, Penglin Xu, Rui-Xue Xu, and Xiao Zheng*, “Unveiling the high catalytic activity of a dinuclear iron complex for the oxygen evolution reaction”, Inorg. Chem. 60, (10), 7297-7305 (2021).

      9.        Rulin Wang*, Fuzhen Bi, Wencai Lu, Xiao Zheng, and ChiYung Yam*, “Tracking electron dynamics of single molecules in scanning tunneling microscopy junctions with laser pulses”, J. Phys. Chem. Lett. 12, (27), 6398−6404 (2021). DOI: 10.1021/acs.jpclett.1c01293

      10.    Jianfei Sui, Hang Liu, Shaojin Hu, Kang Sun, Gang Wan, Hua Zhou, Xiao Zheng, and Hai-Long Jiang*, “A general strategy to immobilize single-atom catalysts in metal-organic frameworks for enhanced photocatalysis”, Adv. Mater. 2109203 (2021). DOI: 10.1002/adma.202109203

      11.    Xiangyang Li, Hong Gong, Qingfeng Zhuang, Bing Wang, Xiao Zheng*, and Jinlong Yang*“Reaction on a rink: Kondo-enhanced heterogeneous single-atom catalysis”, J. Phys. Chem. C. 125, 21488-21495 (2021).

      12.    Daochi Zhang, Xu Ding, Hou-Dao Zhang, Xiao Zheng*, and YiJing Yan, “Adiabatic terminator for fermionic hierarchical equations of motion”, Chin. J. Chem. Phys. 34, 905 (2021). DOI:10.1063/1674-0068/cjcp2110212

      13.    Peng-li Du, Zhi-hao Chen, Yu Su, Yao Wang, Rui-Xue Xu, and Y. J. Yan, Nonequilibrium System-Bath Entanglement Theorem versus Heat Transport”, Chem. J. Chin. Univ. 42, 2155-60 (2021).

      14.    Zi-Hao Chen, Yao Wang, R. X. Xu, and Y. J. Yan,  “Correlated Vibration-Solvent Effects on the non-Condon Exciton Spectroscopy”, J. Chem. Phys. 154, 244105 (2021).

      15.    Zi-Hao Chen, Yao Wang, R. X. Xu, and Y. J. Yan,  “Quantum Dissipation with Nonlinear Environment Couplings: Stochastic Fields Dressed Dissipaton Equation of Motion Approach”, J. Chem. Phys. 155, 174111 (2021).

      16.    Hong Mao, J. S. Jin, S. K. Wang, and Y. J. Yan,  “Nonequilibrium Kondo Regime Current Noise Spectrum of Quantum Dot Dystems with the Single Impurity Anderson Model”, J. Chem. Phys. 155, 014104 (2021).

      17.    Xue Yan Cui, Y. J. Yan, and Jian Hua Wei, Role of Pigment-Protein Coupling in the Energy Transport Dynamics in the Fenna-Matthews-Olson Complex”, J. Phys.Chem. B 125, 11884-11892 (2021).

      18.    Yue, K.#, Liu, J.#, Zhu, Y., Xia, C., Wang, P., Zhang, J., Kong, Y.*, Wang, X.*, Yan, Y.* and Xia, B.Y.* In situ ion-exchange preparation and topological transformation of trimetal–organic frameworks for efficient electrocatalytic water oxidation. Energy & Environ. Sci. 14, 6546-6553 (2021)

2020 Publications:

    1. 1.        Xiaolong Yang, Zhouyi He, and Xiao Zheng*, “Unit cell consistency of maximally localized Wannier functions”, Electron. Struct. 2, (1), 014001 (2020).

      2.        Fei-Yue Gao, Shao-Jin Hu, Xiao-Long Zhang, Ya-Rong Zheng, Hui-Juan Wang, ZhuangZhuang Niu, Peng-Peng Yang, Rui-Cheng Bao, Tao Ma, Zheng Dang, Yong Guan, Xu-Sheng Zheng, Xiao Zheng, Jun-Fa Zhu, Min-Rui Gao*, and Shu-Hong Yu*, “High-curvature transition metal chalcogenide nanostructures with a pronounced proximity effect enable fast and selective CO2 electroreduction”, Angew. Chem. Int. Ed. 59, (22), 8706-8712 (2020), DOI: 10.1002/anie.201912348.

      3.        Hou-Dao Zhang, Lei Cui, Hong Gong, Rui-Xue Xu, Xiao Zheng*, and YiJing Yan, “Hierarchical equations of motion method based on Fano spectrum decomposition for low temperature environments”, J. Chem. Phys. 152, (6), 064107 (2020). DOI: 10.1063/1.5136093

      4.        Fuzhen Bi, ChiYung Yam, Chengjie Zhao, Le Liu, Min Zhao, Xiao Zheng, and Tonggang Jiu*, “Enhanced photocurrent in heterostructures formed between CH3NH3PbI3 perovskite films and graphdiyne”, Phys. Chem. Chem. Phys. 22, (11), 6239-6246 (2020). DOI: 10.1039/d0cp00170h

      5.        Lu Han, Arif Ullah, Yun-An Yan, Xiao Zheng*, YiJing Yan, and Vladimir Chernyak, “Stochastic equation of motion approach to fermionic dissipative dynamics. I. Formalism”, J. Chem. Phys. 152, (20), 204105 (2020). DOI: 10.1063/1.5142164

      6.        Arif Ullah, Lu Han, Yun-An Yan, Xiao Zheng*, YiJing Yan, and Vladimir Chernyak, “Stochastic equation of motion approach to fermionic dissipative dynamics. II. Numerical implementation”, J. Chem. Phys. 152, (20), 204106 (2020). DOI: 10.1063/1.5142166

      7.        Xiangyang Li, Liang Zhu, Bin Li, Jingcheng Li, Pengfei Gao, Longqing Yang, Aidi Zhao, Yi Luo, Jianguo Hou, Xiao Zheng*, Bing Wang*, and Jinlong Yang*, “Molecular molds for regularizing Kondo states at atom/metal interfaces”, Nat. Commun. 11, (1), 2566 (2020).

      8.        Hong Gong, Yao Wang, Hou-Dao Zhang*, Qin Qiao, Rui-Xue Xu, Xiao Zheng, and YiJing Yan*, “Equilibrium and transient thermodynamics: A unified dissipaton-space approach”, J. Chem. Phys. 153, (15), 154111 (2020).

      9.        Hong Gong, Yao Wang, Hou-Dao Zhang, Rui-Xue Xu, Xiao Zheng, and YiJing Yan*, “Thermodynamic free-energy spectrum theory for open quantum systems”, J. Chem. Phys. 153, (21), 214115 (2020).

      10.    Xiaolong Yang, Xiao Zheng*, and Weitao Yang*, “Density functional prediction of quasiparticle, excitation, and resonance energies of molecules with a global scaling correction approach”, Front. Chem. 8, 588808 (2020).

      11.    Peng-Li Du, Yao Wang, R. X. Xu, HouDao Zhang, and Y. J. Yan, “System-Bath Entanglement Theorem with Gaussian Environments”, J. Chem. Phys. 152, 034102 (2020).

      12.    Yao Wang, R. X. Xu, and Y. J. Yan, “Entangled System-and-Environment Dynamics: Phase-Space Dissipaton Theory”, J. Chem. Phys. 152, 041102 (2020).

      13.    YongXi Cheng, ZhenHua Li, JianHua Wei, HongGang Luo, HaiQing Lin and Y. J. Yan, “Kondo Resonance Assisted Thermoelectric Transport through Strongly Correlated Quantum Dots”, Science China - Phys. Mech. Astro. 63, 297811 (2020).

      14.    Xue Yan Cui, Y. J. Yan, and J. H. Wei, “Theoretical Study on the Effect of Environment on Excitation Energy Transfer in Photosynthetic Light-Harvesting Systems”, J. Phys. Chem. B 124, 2354-2362 (2020).

      15.    YuanDong Wang, JianHua Wei, and Y. J. Yan, “Current-Induced Effective Dzyaloshinskii-Moriya Interaction and its Kondo Enhancement in Double Quantum Dot”, J. Chem. Phys. 152, 164113 (2020).

      16.    YuanDong Wang, Z. G. Zhu, JianHua Wei, and Y. J. Yan, “Bias-Induced Chiral Current and Geometrical Blockade in Triangular Triple Quantum Dot”, EPL 130, 17003 (2020).

      17.    Fuli Sun, YuanDong Wang, Jianhua Wei, and YiJing Yan, “Capacitive Coupling Induced Kondo–Fano Interference in Side-Coupled Double Quantum Dots”, Chin. Phys. B 29, 067204 (2020).

      18.    WenJie Hou, Zhen-Gang Zhu, Weisheng Zhao, JianHua Wei, Hong-Gang Luo, and Y.J. Yan, “Many-body Tunneling and Nonequilibrium Dynamics in Double Quantum dots with Capacitive Coupling”, J. Phys. Cond. Mat. 33, 075301 (2020).

      19.    Lyuzhou Ye, Shaul Mukamel, Interferometric two-photon-absorption spectroscopy with three entangled photons. Appl. Phys. Lett. 116(17): 174003 (2020).