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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)

Free, publicly-accessible full text available December 15, 2023
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)

Full Text Available
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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First-order derivative couplings between excited states from adiabatic TDDFT response theory

https://doi.org/10.1063/1.4906941

Ou, Qi ; Bellchambers, Gregory D. ; Furche, Filipp ; Subotnik, Joseph E. ( February 2015 , The Journal of Chemical Physics)