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Journal of Chemical Theory and Computation|December 9, 2025
Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed PhaseZengkui Liu, Hao Zeng, Xiang SunJournal of Physics. Condensed Matter : an Institute of Physics Journal|April 24, 2024
Instantaneous Marcus theory for photoinduced charge transfer dynamics in multistate harmonic model systemsZengkui Liu, Xiang SunThe Journal of Physical Chemistry Letters|April 25, 2025
Direct All-Atom Nonadiabatic Semiclassical Simulations for Electronic Absorption Spectroscopy of Organic Photovoltaic Non-Fullerene Acceptor in SolutionZengkui Liu, Xiang SunThe Journal of Chemical Physics|May 15, 2024
Semiclassical approaches to perturbative time-convolution and time-convolutionless quantum master equations for electronic transitions in multistate systemsXiang Sun, Zengkui LiuThe Journal of Chemical Physics|November 11, 2024
Reduced density matrix dynamics in multistate harmonic models via time-convolution and time-convolutionless quantum master equations with quantum-mechanical and semiclassical kernelsXiang Sun, Zengkui LiuThe Journal of Chemical Physics|July 9, 2024
Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamicsZengkui Liu, Ningyi Lyu, Zhubin Hu, et al.The Journal of Physical Chemistry Letters|March 16, 2026
Molecular Origin of Correlated Bath Effects in Photoinduced Charge Transfer Dynamics in Polar SolventsXiang Sun, Zengkui LiuThe Journal of Chemical Physics|August 9, 2024
PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi's golden ruleZengkui Liu, Dominikus Brian, Xiang SunThe Journal of Physical Chemistry. B|November 3, 2022
Effects of Heterogeneous Protein Environment on Excitation Energy Transfer Dynamics in the Fenna-Matthews-Olson ComplexZhubin Hu, Zengkui Liu, Xiang SunThe Journal of Chemical Physics|January 19, 2024
Generalized nonequilibrium Fermi's golden rule and its semiclassical approximations for electronic transitions between multiple statesXiang Sun, Xiaofang Zhang, Zengkui LiuPageof 211