Ou Q - Search Results

1

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

Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y. Yang J, et al. Among authors: ou q. J Chem Phys. 2022 Mar 28;156(12):124104. doi: 10.1063/5.0082386. J Chem Phys. 2022. PMID: 35364897

2

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation.

Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE. Ou Q, et al. J Chem Phys. 2014 Jul 14;141(2):024114. doi: 10.1063/1.4887256. J Chem Phys. 2014. PMID: 25028006

3

Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies.

Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Pei Z, et al. Among authors: ou q. J Phys Chem Lett. 2021 Mar 25;12(11):2712-2720. doi: 10.1021/acs.jpclett.1c00094. Epub 2021 Mar 11. J Phys Chem Lett. 2021. PMID: 33705139 Free PMC article.

4

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.

Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y. Yang J, et al. Among authors: ou q. J Chem Phys. 2021 Aug 14;155(6):064107. doi: 10.1063/5.0057542. J Chem Phys. 2021. PMID: 34391367 Free PMC article.

5

Enhanced Reverse Intersystem Crossing Promoted by Triplet Exciton-Photon Coupling.

Ou Q, Shao Y, Shuai Z. Ou Q, et al. J Am Chem Soc. 2021 Oct 27;143(42):17786-17792. doi: 10.1021/jacs.1c08881. Epub 2021 Oct 13. J Am Chem Soc. 2021. PMID: 34644062

6

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

Cofer-Shabica DV, Menger MFSJ, Ou Q, Shao Y, Subotnik JE, Faraji S. Cofer-Shabica DV, et al. Among authors: ou q. J Chem Theory Comput. 2022 Aug 9;18(8):4601-4614. doi: 10.1021/acs.jctc.2c00204. Epub 2022 Jul 28. J Chem Theory Comput. 2022. PMID: 35901266

7

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

Menger MFSJ, Ou Q, Shao Y, Faraji S, Subotnik JE, Cofer-Shabica DV. Menger MFSJ, et al. Among authors: ou q. J Phys Chem A. 2023 Oct 12;127(40):8427-8436. doi: 10.1021/acs.jpca.3c03546. Epub 2023 Oct 2. J Phys Chem A. 2023. PMID: 37782887

8

First-order derivative couplings between excited states from adiabatic TDDFT response theory.

Ou Q, Bellchambers GD, Furche F, Subotnik JE. Ou Q, et al. J Chem Phys. 2015 Feb 14;142(6):064114. doi: 10.1063/1.4906941. J Chem Phys. 2015. PMID: 25681894

9

Communication: an inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited states.

Liu X, Ou Q, Alguire E, Subotnik JE. Liu X, et al. Among authors: ou q. J Chem Phys. 2013 Jun 14;138(22):221105. doi: 10.1063/1.4809571. J Chem Phys. 2013. PMID: 23781776

10

Organic Laser Molecule with High Mobility, High Photoluminescence Quantum Yield, and Deep-Blue Lasing Characteristics.

Liu D, De J, Gao H, Ma S, Ou Q, Li S, Qin Z, Dong H, Liao Q, Xu B, Peng Q, Shuai Z, Tian W, Fu H, Zhang X, Zhen Y, Hu W. Liu D, et al. Among authors: ou q. J Am Chem Soc. 2020 Apr 1;142(13):6332-6339. doi: 10.1021/jacs.0c00871. Epub 2020 Mar 24. J Am Chem Soc. 2020. PMID: 32186872

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