1.Lu, Y.* & Gao, J.* Multistate density functional theory: Theory, methods and applications,WIREs Comput. Mol. Sci.(2025).

2.Liu, C., Xu, Y., Bao, P.*,Lu, Y.*& Gao, J.* Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions,Adv. Quant. Chem.(2025).

3.Lu, Y.*& Gao, J.Function Domains and the Universal Matrix Functional of Multi-StateDensity Functional Theory,J. Chem. Phys.162, 10, 104113(2025).

4.Lu, Y.*& Gao, J. Structure of Multi-State Correlation in Electronic Systems,J. Chem. Theory Comput.20, 19, 8474-8481 (2024).

5.Lu, Y.*& Gao, J.* Fundamental variable and density representation in multistate DFT for excited states,J. Chem. Theory Comput.18, 12, 7403-7411(2022).

6.Lu, Y.*Zhao, R., Zhang, J., Liu, M.* & Gao, J.* Minimal active space: NOSCF and NOSI in multistate density functional theory,J. Chem. Theory Comput.18,11, 6407-6420(2022).

7.Lu, Y.*& Gao, J.* Multi-state density functional theory of excited states,J. Phys. Chem. Lett.13, 33, 7762-7769 (2022).

8.Hettich, C. P., Zhang, X., Kemper, D., Zhao, R., Zhou,S.,Lu,Y.,Gao, J.*, Zhang, J.* & Liu, M.* Multistate Energy Decomposition Analysis of Molecular Excited States, Journal of American Chemical Society Au, 2023, 3(7): 1800-1819.

9.Lu, Y., Kundu, M. & Zhong, D.* Effects of nonequilibrium fluctuations on ultrafast short-range electron transfer dynamics.Nat. Comm.11,2822 (2020).

10.Lu, Y.& Zhong, D.* Nonequilibrium dynamics of photoinduced forward and backward electron transfer reactions.J. Chem. Phys.152, 065102 (2020). (Special topic on ultrafast molecular sciences by femtosecond photons and electrons).