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Journal of Chemical Theory and Computation|October 7, 2024
An Efficient Algorithm for Constrained CASSCF(1,2) and CASSCF(3,2) Simulations as Relevant to Electron and Hole Transfer ProblemsTian Qiu, Joseph E SubotnikThe Journal of Chemical Physics|December 19, 2025
Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n - 1,n) simulationsTian Qiu, Joseph E SubotnikThe Journal of Chemical Physics|December 19, 2025
Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctionsTian Qiu, Joseph E SubotnikThe Journal of Physical Chemistry Letters|January 18, 2023
Symmetric Post-Transition State Bifurcation Reactions with Berry Pseudomagnetic FieldsZhen Tao, Tian Qiu, Joseph E SubotnikThe Journal of Chemical Physics|July 9, 2025
Evaluating the gradients of localized diabatic state energies and couplings at minimum costVishikh Athavale, Joseph E Subotnik, Tian QiuThe Journal of Chemical Physics|June 4, 2024
A fast and smooth one-electron approach for investigating charge transfer states and D1-D0 crossings for systems with odd numbers of electronsTian Qiu, Xuezhi Bian, Zhen Tao, et al.The Journal of Chemical Physics|June 22, 2022
On the meaning of Berry force for unrestricted systems treated with mean-field electronic structureXuezhi Bian, Tian Qiu, Junhan Chen, et al.The Journal of Chemical Physics|December 20, 2024
A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effectsXuezhi Bian, Yanze Wu, Tian Qiu, et al.Journal of Chemical Theory and Computation|February 9, 2026
Marcus Theory and The Condon Approximation Revisited II: The Horror of Triplet Energy TransferJennifer R DeRosa, Tian Qiu, D Vale Cofer-Shabica, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|August 2, 2023
Spin-Based Chiral Separations and the Importance of Molecule-Solvent InteractionsYiyang Lu, Tian Qiu, Brian P Bloom, et al.Pageof 54