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Journal of Chemical Theory and Computation|May 31, 2024
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and GradientsYinan Shu, Donald G TruhlarJournal of Chemical Theory and Computation|January 9, 2023
Decoherence and Its Role in Electronically Nonadiabatic DynamicsYinan Shu, Donald G TruhlarJournal of the American Chemical Society|September 7, 2017
Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?Yinan Shu, Donald G TruhlarJournal of Chemical Theory and Computation|September 4, 2020
Diabatization by Machine IntelligenceYinan Shu, Donald G TruhlarJournal of Chemical Theory and Computation|May 27, 2020
Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle TheoryYinan Shu, Donald G TruhlarThe Journal of Physical Chemistry. A|April 26, 2024
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical TrajectoriesYinan Shu, 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|December 5, 2017
Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection SeamYinan Shu, Kelsey A Parker, Donald G TruhlarThe Journal of Physical Chemistry Letters|April 19, 2017
Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical IntersectionsYinan Shu, Kelsey A Parker, Donald G TruhlarPageof 63