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Journal of Chemical Theory and Computation|October 21, 2020
Multiconfigurational Effects on the Density CoherenceDayou Zhang, Donald G TruhlarJournal of Chemical Theory and Computation|June 12, 2020
Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional TheoryDayou Zhang, Donald G TruhlarJournal of Chemical Theory and Computation|September 14, 2023
An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional TheoryDayou Zhang, Donald G TruhlarJournal of Chemical Theory and Computation|July 23, 2020
Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional TheoryDayou Zhang, Donald G TruhlarJournal of Chemical Theory and Computation|August 31, 2021
Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density MatrixDayou Zhang, Donald G TruhlarJournal of Computational Chemistry|November 8, 2024
DC24: A new density coherence functional for multiconfiguration density-coherence functional theoryDayou Zhang, Yinan Shu, Donald G TruhlarJournal of Chemical Theory and Computation|June 25, 2026
Reinventing Density Functional Theory with Machine Learning on Integral FeaturesDayou Zhang, Yinan Shu, Donald G TruhlarThe Journal of Physical Chemistry. A|June 16, 2025
Vertical Excitation Energies of Organic Molecules Calculated by the MC23 Hybrid Meta On-Top Functional as Compared to Other Multireference MethodsAiswarya M Parameswaran, Dayou Zhang, Donald G TruhlarThe Journal of Physical Chemistry Letters|August 8, 2025
Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe-S Dimer ClustersDayou Zhang, Maryam Mansoori Kermani, Donald G TruhlarJournal of Chemical Theory and Computation|November 16, 2022
Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(<sup>4</sup>S<sub>u</sub>) + C<sub>2</sub>(<i>a</i> <sup>3</sup>Π<sub>u</sub>) → CN(<i>X</i> <sup>2</sup>Σ<sup>+</sup>) + C(<sup>3</sup>P<sub>g</sub>) ReactionJunxiang Zuo, Dayou Zhang, Donald G Truhlar, et al.Pageof 62