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Q. Zhuang, X. Wang, L. Ye, Y. J. Yan, 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).

J. Wang, D. Zhang, R.-X. Xu, C.-Y. Yam, G.H. Chen, X. Zheng. Improving density functional prediction of molecular thermochemical properties with a machine-learning-corrected generalized gradient approximation. J. Phys. Chem. A 126, 970-978 (2022).

L. Ye, L. Yang, X. Zheng, and S. Mukamel. Enhancing circular dichroism signals with vector beams. Phys. Rev. Lett. 126, 123001 (2021)

X. Li, L. Zhu, B. Li, J. Li, P. Gao, L. Yang, A. Zhao, Y. Luo, J. Hou, X. Zheng, B. Wang, J. Yang. Molecular molds for regularizing Kondo states at atom/metal interfaces. Nat. Commun. 11, 2566 (2020).

H.-D. Zhang, L. Cui, H. Gong, R.-X. Xu, X. Zheng, Y. J. Yan. Hierarchical equations of motion method based on Fano spectrum decomposition for low temperature environments. J. Chem. Phys. 152, 064107 (2020).

X. Yang, Z. He, X. Zheng. Unit cell consistency of maximally localized Wannier functions. Electron. Struct. 2, 014001 (2020).

L. Han, V. Chernyak, Y.-A. Yan, X. Zheng, Y. J. Yan. Stochastic representation of non-Markovian fermionic quantum dissipation. Phys. Rev. Lett. 123, 050601 (2019).

D. Zhang, X. Zheng, M. Di Ventra. Local temperatures out of equilibrium. Phys. Rep. 830, 1-66 (2019).

X. Wang, L. Yang, L. Ye, X. Zheng, Y. J. Yan. 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. 9, 2418−2425 (2018).

L. Ye, X. Wang, D. Hou, R.-X. Xu, X. Zheng, Y. J. Yan. HEOM-QUICK: A program for accurate, efficient, and universal characterization of strongly correlated quantum impurity systems. WIREs Comput. Mol. Sci. 6, 608-638 (2016).