2025
32. Y. Li, C. Li*, Localized Orbital Scaling Correction to Linear-Response Time-Dependent Density Functional Approximations, J. Chem. Theory Comput., 2025, doi: 10.1021/acs.jctc.5c00404.
31. Y. Li, C. Li*, Exact constraint of density functional approximations at the semiclassical limit, J. Chem. Phys., 162, 174112, 2025, doi: 10.1063/5.0256369.
30. T. Zhang, M. Li, X. Li, X. Jiang, Y. Tao, S. Zheng, J. Gu, N. Zheng, G. Bai, M. Zhang, C. Li, Y. Guan*, B. Wang*, Y. Fu*, Tuning Interlayer Couplings and Stabilizing 2D Perovskite Lattices through Intercalation Chemistry, J. Am. Chem. Soc., 147(17), 14856, 2025, doi: 10.1021/jacs.5c04810.
29. X. Jiang, M. Li, Y. Tao, M. Zhang, X. Li, T. Zhang, J. Gu, G. Bai, N. Zheng, X. Zhao, H. Hong, L. Jin, X. Huang, S. Xu, Y. Guan, C. Li, W. Zhang*, Y. Fu*, Amino One-dimensional lead halide perovskite quantum ribbons with controllable edge terminations and ribbon widths, Chem, 102548, 2025, doi: 10.1016/j.chempr.2025.102548.
28. J. Shao, J. Wang, Y. Zhang, S. Xue, H. Dong, H. Liu, C. Li*, Y. Zhang*, Amino Acid Electrosynthesis with Oxygen Vacancy-Mediated CeO2 Nanocrystals: Facet Effect and Catalytic Mechanism, JACS Au, Article ASAP, doi: 10.1021/jacsau.5c00252.
27. X. Li, J. Wang, T. Huang, Y. Hu, X. Li, D. Wang, W. Wang, K. Wu, C. Jia, H. Dong*, G. Li*, C. Li*, Y. Zhang*, Tunning valence state of cobalt centers in Cu/Co-CoO1-x for significantly boosting water-gas shift reaction, Nat. Commun., 16, 736, 2025, doi: 10.1038/s41467-025-56161-w.
2024
26. W. Yao, Z. Yin, C. Li*, Formally Exact and Practically Useful Analytic Solution of Harmonium, ACS Omega, 9(46), 46138, 2024, doi: 10.1021/acsomega.4c06679.
25. Y. Li, Z. Wang, C. Li*, Understanding molecular geometric phase effects with exact effective force: case study of a model system, J. Phys.: Condens. Matter, 36, 465201, 2024, doi: 10.1088/1361-648X/ad6dca.
24. X. Li, J. Wang, C. Yuan, Q. Sun, J. Shao, X. Li, Z. Feng, H. Dong*, C. Li*, Y. Zhang*, A Unique Amorphous Porous BiSbOX Nanotube with Abundant Unsaturated Sb-Stabilized BiO8-X Sites for Efficient CO2 Electroreduction in a Wide Potential Window, Adv. Funct. Mater., 2402220, 2024, doi: 10.1002/adfm.202402220.
23. X. Guo, J. Wang, Q. Zhang, T. Li, H. Dong, C. Jia, C. Li*, Y. Zhang*, Alkaline earth metal promoted hydrogen production from ammonia decomposition over Ni/La2O3-based catalysts, Appl. Catal. B: Environ., 348, 123844, 2024, doi: 10.1016/j.apcatb.2024.123844.
2023
22. X. Li, Y. Tao, X. Jiang, G. Cai, J. Gu, N. Zheng, Y. Guan, W. Zhang, X. Li, J. Su, Z. Liu, Z. Bian, J. Sun, C. Li*, Y. Fu*, Optical bandgap anomaly with tuning dimensionality in germanium perovskites: Interplay between quantum confinement and lone pair expression, Chem, 10, 1-19, 2023, doi: 10.1016/j.chempr.2023.11.011.
21. K. Zhao, Q. Shen, Y. Tao, J. Li, M. Wang, C. Li, B. Xu*, Atomically Dispersed N/O-Coordinated Cobalt Catalyst Enables Aerobic Oxygenation of Olefins under Ambient Conditions, ACS Catal., 13, 19, 12591, 2023, doi: 10.1021/acscatal.3c03209.
20. K. Zhao, Y. Tao, L. Fu, C. Li, B. Xu*, Bifunctional Near-Neutral Electrolyte Enhances Oxygen Evolution Reaction, Angew. Chem. Int. Ed., 62, e202308335, 2023, doi: 10.1002/anie.202308335.
19. X. Jiang, Y. Tao, J. Gu, L. Jin, C. Li, W. Zhang*, Y. Fu*, Broadband emission originating from the stereochemical expression of 6s2 lone pairs in two-dimensional lead bromide perovskites, Dalton Trans., 52, 15489-15495, 2023, doi: 10.1039/D3DT01627G.
18. J. Gu, Y. Tao, T. Fu, S. Guo, X. Jiang, Y. Guan, X. Li, C. Li, X. Lü, Y. Fu*, Correlating Photophysical Properties with Stereochemical Expression of 6s2 Lone Pairs in Two-dimensional Lead Halide Perovskites, Angew. Chem. Int. Ed., 62, e202304515, 2023, doi: 10.1002/anie.202304515.
17. Y. Tao, Y. Li, C. Li*, Is there a better way of representing stationary wave functions than basis expansion? Int. J. Quantum Chem. 123(9), e27083, 2023, doi: 10.1002/qua.27083.
2022
16. X. Huang, X. Li, Y. Tao, S. Guo, J. Gu, H. Hong, Y. Yao, Y. Guan, Y. Gao, C. Li, X. Lü, Y. Fu*, Understanding Electron–Phonon Interactions in 3D Lead Halide Perovskites from the Stereochemical Expression of 6s2 Lone Pairs, J. Am. Chem. Soc. 144(27), 12247, 2022, doi: 10.1021/jacs.2c03443.
15. Y. Li, C. Li*, Exact Analytical Form of Diatomic Molecular Orbitals, ACS Omega, 7(26), 22594, 2022, doi: 10.1021/acsomega.2c01905.
14. R. Requist*, C. Li, E. K. U. Gross, Geometric energy transfer in two-component systems, Phil. Trans. R. Soc. A. 380, 20200383, 2022, doi: 10.1098/rsta.2020.0383.
13. C. Li*, R. Requist, E. K. U. Gross, Energy, momentum and angular momentum transfer between electrons and nuclei, Phys. Rev. Lett. 128, 113001, 2022, doi: 10.1103/PhysRevLett.128.113001.
12. C. Li*, Exact Analytical Ground State Solution of 1D H2+ with Soft Coulomb Potential, J. Math. Chem. 60, 184–194, 2022, doi: 10.1007/s10910-021-01304-9.
2021
11. C. Li*, Exact Analytical Solution of the Ground-State Hydrogenic Problem with Soft Coulomb Potential, J. Phys. Chem. A. 125, 5146, 2021, doi: 10.1021/acs.jpca.1c00698.
Before 2020
10. Y. Mei, C. Li, N. Su, W. Yang*, Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations, J. Phys. Chem. A. 123, 666, 2018, doi: 10.1021/acs.jpca.8b10380.
9. N. Su, C. Li, W. Yang*, Describing strong correlation with fractional-spin correction in density functional theory, Proc. Natl. Acad. Sci. 115, 9678, 2018, doi: 10.1073/pnas.1807095115.
8. C. Li*, R. Requist, E. K. U. Gross, Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF, J. Chem. Phys. 148, 084110, 2018, doi: 10.1063/1.5011663.
7. C. Li, X. Zheng, N. Su, W. Yang*, Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations, National Science Review, 5, 203, 2018, doi: 10.1093/nsr/nwx111.
6. C. Li, J. Lu*, W. Yang*, On extending Kohn-Sham density functionals to systems with fractional number of electrons, J. Chem. Phys. 146(21), 214109, 2017, doi: 10.1063/1.4982951.
5. C. Li, W. Yang*, On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals, J. Chem. Phys. 146 (7), 074107, 2017, doi: 10.1063/1.4974988.
4. X. Zheng*, C. Li, D. Zhang, W. Yang*, Scaling correction approaches for reducing delocalization error in density functional approximations, Science China Chemistry, 2015, doi: 10.1007/s11426-015-5501-z.
3. D. Zhang, X. Zheng*, C. Li, W. Yang*, Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory, J. Chem. Phys. 142(15), 154113, 2015, doi: 10.1063/1.4918347.
2. C. Li, J. Lu*, W. Yang*, Gentlest Ascent Dynamics for Calculating First Excited State and Exploring Energy Landscape of Kohn-Sham Density Functionals, J. Chem. Phys. 143(22), 224110, 2015, doi: 10.1063/1.4936411.
1. C. Li, X. Zheng*, A. J. Cohen, P. Mori−Sánchez, W. Yang*, Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations, Phys. Rev. Lett. 114, 053001, 2015, doi: 10.1103/PhysRevLett.114.053001.
