(1) Ye, L.; Wang, Y.; Zheng, X.^* Simulating Many-Body Open Quantum Systems by Harnessing the Power of Artificial Intelligence and Quantum Computing. J. Chem. Phys. 2025, 162 (12), 120901. https://doi.org/10.1063/5.0242648.

(2) Ding, X.; Cao, J.; Zheng, X.; Ye, L.^*Tracking Spin Flip-Flop Dynamics of Surface Molecules with Quantum Dissipation Theory. J. Chem. Phys. 2025, 162 (8), 084114.

(3) Zuo, L.; Ye, L.; Li, X.; Xu, R.-X.; Yan, Y.; Zheng, X.^* Unraveling the Nature of Spin Coupling in a Metal-Free Diradical: Theoretical Distinction of Ferromagnetic and Antiferromagnetic Interactions. J. Phys. Chem. Lett. 2024, 15 (21), 5761–5769. https://doi.org/10.1021/acs.jpclett.4c01063.

(4) Zhang, D.; Ye, L.; Cao, J.; Wang, Y.; Xu, R.-X.; Zheng, X.^*; Yan, Y. HEOM‐QUICK2: A General‐purpose Simulator for Fermionic Many‐body Open Quantum Systems—An Update. WIREs Comput Mol Sci 2024, 14, e1727.

(5) Zeng, X.^#; Zhang, D.^#; Ye, L.; Cao, L.; Xu, R.-X.; Zheng, X.^*; Di Ventra, M.* Kondo Cooling in Quantum Impurity Systems. Phys. Rev. B 2024, 109 (11), 115423. https://doi.org/10.1103/PhysRevB.109.115423.

(6) Ye, L.; Zheng, X.^*; Xu, X.^* Theory of Electron Spin Resonance Spectroscopy in Scanning Tunneling Microscopy. Phys. Rev. Lett. 2024, 133, 176201.

(7) Yang, L.; Cao, J.; Li, X.; Ye, L.^*; Yan, Y. J.; Zheng, X.^* Theoretical Identification of Key Structural Factors for Strong Magnetic Anisotropy in Ni(II) Complexes. Chin. J. Chem. Phys. 2024, 37 (1), 70–78. https://doi.org/10.1063/1674-0068/cjcp2305044.

(8) He, D.; Zhang, D.; Yang, L.; Ye, L.^*; Xu, R.-X.; Zheng, X.^* Unconventional Surface Doping Effect on the Spin State of an Adsorbed Magnetic Molecule. J. Phys. Chem. Lett. 2024, 15 (16), 4333–4341. https://doi.org/10.1021/acs.jpclett.4c00384.

(9) Cao, J.; Ye, L.^*; Xu, R.-X.; Zheng, X.^* Influence of Radio-Frequency Voltage on Electron Spin Resonance Spectroscopy in Scanning Tunneling Microscopy. Chin. J. Chem. Phys. 2024.

(10) Zhuang, Q.; Zuo, L.; Li, X.; Ye, L.^*; Zheng, X.; Yan, Y. Fe-Induced Kondo Peak Splitting in Tip-Functionalized Scanning Tunneling Spectroscopy: A First-Principles-Based Simulation. Chem. Phys. Lett. 2023, 830, 140813. https://doi.org/10.1016/j.cplett.2023.140813.

(11) Xiangzhong Zeng; Lyuzhou Ye^*; Rui-Xue Xu; Xiao Zheng.^* Peltier Effect in Noninteracting Double Quantum Dots. Chin. J. Chem. Phys. 2023, 36, 404–410.

(12) Cao, J.; Ye, L.; Xu, R.; Zheng, X.^*; Yan, Y. Recent Advances in Fermionic Hierarchical Equations of Motion Method for Strongly Correlated Quantum Impurity Systems. JUSTC 2023, 53.

(13) Zuo, L.; Zhuang, Q.; Ye, L.^*; Yan, Y.; Zheng, X.^* Unveiling the Decisive Factor for the Sharp Transition in the Scanning Tunneling Spectroscopy of a Single Nickelocene Molecule. J. Phys. Chem. Lett. 2022, 13, 11262–11270. https://doi.org/10.1021/acs.jpclett.2c03168.

(14) Zhuang, Q.; Ye, L.; Zheng, X.^* Competition between Spin Excitation and Kondo Correlation in MagneticMolecular Junctions: Theoretical Insight from First-Principles-Based Simulations. Curr. Chin. Sci. 2022, 2 (4), 310–324. https://doi.org/10.2174/2210298102666220302095638.

(15) Zhuang, Q.^#; Wang, X.^#; Ye, L.^*; Yan, Y.; Zheng, X.^* Origin of Asymmetric Splitting of Kondo Peak in Spin-Polarized Scanning Tunneling Spectroscopy: Insights from First-Principles-Based Simulations. J. Phys. Chem. Lett. 2022, 13 (9), 2094–2100. https://doi.org/10.1021/acs.jpclett.2c00228.

(16) Zhang, D.; Zuo, L.; Ye, L.; Chen, Z.-H.; Wang, Y.; Xu, R.-X.; Zheng, X.^*; Yan, Y. Hierarchical Equations of Motion Approach for Accurate Characterization of Spin Excitations in Quantum Impurity Systems. J. Chem. Phys. 2022, 158, 014106. https://doi.org/10.1063/5.0131739.

(17) Ding, X.; Zhang, D.; Ye, L.^*; Zheng, X.^*; Yan, Y. On the Practical Truncation Tier of Fermionic Hierarchical Equations of Motion. J. Chem. Phys. 2022, 157 (22), 224107. https://doi.org/10.1063/5.0130355.

(18) Cao, J.^#; Ye, L.^#,*; He, D.; Zheng, X.^*; Mukamel, S. Magnet-Free Time-Resolved Magnetic Circular Dichroism with Pulsed Vector Beams. J. Phys. Chem. Lett. 2022, 11300–11306. https://doi.org/10.1021/acs.jpclett.2c03370.

(19) Zeng, X.; Ye, L.; Zhang, D.; Xu, R.-X.; Zheng, X.^*; Di Ventra, M.^* Effect of Quantum Resonances on Local Temperature in Nonequilibrium Open Systems. Phys. Rev. B 2021, 103 (8), 085411. https://doi.org/10.1103/PhysRevB.103.085411.

(20) Ye, L.; Yang, L.; Zheng, X.^*; Mukamel, S. Enhancing Circular Dichroism Signals with Vector Beams. Phys. Rev. Lett. 2021, 126 (12), 123001. https://doi.org/10.1103/PhysRevLett.126.123001.

(21) Uzma, F.; Yang, L.; He, D.; Wang, X.; Hu, S.; Ye, L.^*; Zheng, X.^*; Yan, Y. Understanding the Sub-meV Precision-Tuning of Magnetic Anisotropy of Single-Molecule Junction. J. Phys. Chem. C 2021, 125 (12), 6990–6997. https://doi.org/10.1021/acs.jpcc.1c01398.

(22) Ye, L.^*; Mukamel, S.^* Interferometric Two-Photon-Absorption Spectroscopy with Three Entangled Photons. Appl. Phys. Lett. 2020, 116 (17), 174003. https://doi.org/10.1063/5.0004617.

(23) Ye, L.^*; Rouxel, J. R.; Cho, D.; Mukamel, S.^* Imaging Electron-Density Fluctuations by Multidimensional X-Ray Photon-Coincidence Diffraction. Proc Natl Acad Sci USA 2019, 116 (2), 395–400. https://doi.org/10.1073/pnas.1816730116.

(24) Ye, L.^*; Rouxel, J. R.; Asban, S.; Rösner, B.; Mukamel, S.^* Probing Molecular Chirality by Orbital-Angular-Momentum-Carrying X-Ray Pulses. J. Chem. Theory Comput. 2019, 4180.

(25) Dorfman, K. E.^*; Asban, S.^*; Ye, L.; Rouxel, J. R.; Cho, D.; Mukamel, S.^* Monitoring Spontaneous Charge-Density Fluctuations by Single-Molecule Diffraction of Quantum Light. J. Phys. Chem. Lett. 2019, 10 (4), 768–773. https://doi.org/10.1021/acs.jpclett.9b00071.

(26) Wang, X.; Yang, L.; Ye, L.; Zheng, X.^*; Yan, Y. Precise Control of Local Spin States in an Adsorbed Magnetic Molecule with an STM Tip: Theoretical Insights from First-Principles-Based Simulation. J. Phys. Chem. Lett. 2018, 9 (9), 2418–2425. https://doi.org/10.1021/acs.jpclett.8b00808.

(27) Gong, H.; Ullah, A.; Ye, L.; Zheng, X.^*; Yan, Y. Quantum Entanglement of Parallel-Coupled Double Quantum Dots: A Theoretical Study Using the Hierarchical Equations of Motion Approach. Chin. J. Chem. Phys. 2018, 31 (4), 510–516. https://doi.org/10.1063/1674-0068/31/CJCP1806138.

(28) Ye, L.; Zhang, H.-D.^*; Wang, Y.; Zheng, X.^*; Yan, Y. Low-Frequency Logarithmic Discretization of the Reservoir Spectrum for Improving the Efficiency of Hierarchical Equations of Motion Approach. J. Chem. Phys. 2017, 147 (7), 074111. https://doi.org/10.1063/1.4999027.

(29) Ye, L.; Zheng, X.^*; Yan, Y.; Di Ventra, M.^* Thermodynamic Meaning of Local Temperature of Nonequilibrium Open Quantum Systems. Phys. Rev. B 2016, 94 (24), 245105. https://doi.org/10.1103/PhysRevB.94.245105.

(30) Ye, L.; Wang, X.; Hou, D.; Xu, R.-X.; Zheng, X.^*; Yan, Y. HEOM-QUICK: A Program for Accurate, Efficient, and Universal Characterization of Strongly Correlated Quantum Impurity Systems: HEOM-QUICK: A Program for Characterization of Strongly Correlated Quantum Impurity Systems. WIREs Comput Mol Sci 2016, 6 (6), 608–638. https://doi.org/10.1002/wcms.1269.

(31) Ye, L.; Hou, D.; Zheng, X.^*; Yan, Y.; Di Ventra, M.^* Local Temperatures of Strongly-Correlated Quantum Dots out of Equilibrium. Phys. Rev. B 2015, 91 (20), 205106. https://doi.org/10.1103/PhysRevB.91.205106.

(32) Hou, D.; Wang, S.; Wang, R.; Ye, L.; Xu, R.; Zheng, X.^*; Yan, Y.^* Improving the Efficiency of Hierarchical Equations of Motion Approach and Application to Coherent Dynamics in Aharonov–Bohm Interferometers. J. Chem. Phys. 2015, 142 (10), 104112. https://doi.org/10.1063/1.4914514.

(33) Ye, L.; Hou, D.; Wang, R.; Cao, D.; Zheng, X.^*; Yan, Y.^* Thermopower of Few-Electron Quantum Dots with Kondo Correlations. Phys. Rev. B 2014, 90 (16), 165116. https://doi.org/10.1103/PhysRevB.90.165116.