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Journal of Chemical Theory and Computation|November 8, 2022
Fundamental Variable and Density Representation in Multistate DFT for Excited StatesYangyi Lu, Jiali GaoJournal of Chemical Theory and Computation|September 24, 2024
Structure of Multi-State Correlation in Electronic SystemsYangyi Lu, Jiali GaoThe Journal of Physical Chemistry Letters|May 5, 2026
Local Spectral Formulation of the One-Determines-All (ODA) Principle for Multistate Density FunctionalsJiali Gao, Yangyi LuThe Journal of Physical Chemistry Letters|August 15, 2022
Multistate Density Functional Theory of Excited StatesYangyi Lu, Jiali GaoThe Journal of Chemical Physics|March 11, 2025
Function domains and the universal matrix functional of multi-state density functional theoryYangyi Lu, Jiali GaoWiley Interdisciplinary Reviews. Computational Molecular Science|November 20, 2025
Multistate Density Functional Theory: Theory, Methods, and ApplicationsYangyi Lu, Jiali GaoJournal of Chemical Theory and Computation|February 17, 2026
Target State Optimization with Density Functional Theory for Computing K-Edge X-ray Absorption SpectraHong Zhu, Yangyi Lu, Jiali Gao, et al.Journal of Chemical Theory and Computation|October 26, 2022
Minimal Active Space: NOSCF and NOSI in Multistate Density Functional TheoryYangyi Lu, Ruoqi Zhao, Jun Zhang, et al.Advances in Quantum Chemistry|December 22, 2025
Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactionsChenyu Liu, Yang Xu, Peng Bao, et al.The Journal of Physical Chemistry. A|September 28, 2023
Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional TheoryHong Zhu, Ruoqi Zhao, Yangyi Lu, et al.Pageof 26