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

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

3.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).

4. 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,J. Am. Chem. Soc. Au,3(7): 1800-1819 (2023).

5. Zhang, J.*, Tang, Z., Zhang, X., Zhu, H., Zhao, R.,Lu, Y.& Gao, J.* Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States,J. Chem. Theory Comput.,19(6): 1777-1789 (2023).

6. Zhu, H., Zhao, R.,Lu, Y.,Liu, M.*, Zhang, J.* & Gao, J.* Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory,J. Phys. Chem. A,127(40): 8473–8485 (2023).

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

8.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)

9.Lu, Y. & Zhong, D. Understanding short-range electron transfer dynamics in proteins. J. Phys. Chem. Lett.10, 346-351 (2019).

10. Yang, J., Zhang, Y.,Lu, Y., Wang, L., Lu, F., & Zhong, D. Ultrafast dynamics of nonequilibrium short-range electron transfer in semiquinone flavodoxin.J. Phys. Chem. Lett.13, 3202-3208 (2022).