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Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase

https://doi.org/10.1021/acs.jpca.3c03546

Menger, Maximilian_F_S J; Ou, Qi; Shao, Yihan; Faraji, Shirin; Subotnik, Joseph E; Cofer-Shabica, D Vale (October 2023, The Journal of Physical Chemistry A)

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DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

https://doi.org/10.1021/acs.jpca.2c05000

Li, Wenfei; Ou, Qi; Chen, Yixiao; Cao, Yu; Liu, Renxi; Zhang, Chunyi; Zheng, Daye; Cai, Chun; Wu, Xifan; Wang, Han; et al (December 2022, The Journal of Physical Chemistry A)

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INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations

https://doi.org/10.1021/acs.jctc.2c00204

Cofer-Shabica, D. Vale; Menger, Maximilian F.; Ou, Qi; Shao, Yihan; Subotnik, Joseph E.; Faraji, Shirin (July 2022, Journal of Chemical Theory and Computation)

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Enhanced Reverse Intersystem Crossing Promoted by Triplet Exciton–Photon Coupling

https://doi.org/10.1021/jacs.1c08881

Ou, Qi; Shao, Yihan; Shuai, Zhigang (October 2021, Journal of the American Chemical Society)

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Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

https://doi.org/10.1063/5.0082386

Yang, Junjie; Pei, Zheng; Leon, Erick Calderon; Wickizer, Carly; Weng, Binbin; Mao, Yuezhi; Ou, Qi; Shao, Yihan (March 2022, The Journal of Chemical Physics)

Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757–2778 (2019) and Yang et al., J. Chem. Phys. 155, 064107 (2021)], here, we report the derivation and implementation of the analytic energy gradient for polaritonic states of a single photochrome within the cQED-TDDFT models. Such gradient evaluation is also applicable to a complex of explicitly specified photochromes or, with proper scaling, a set of parallel-oriented, identical-geometry, and non-interacting molecules in the microcavity.
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