Articles with public access mandates - Qi OuLearn more
Not available anywhere: 2
MXene/polymer membranes: synthesis, properties, and emerging applications
L Gao, C Li, W Huang, S Mei, H Lin, Q Ou, Y Zhang, J Guo, F Zhang, S Xu, ...
Chemistry of Materials 32 (5), 1703-1747, 2020
Mandates: National Natural Science Foundation of China
Potential functional embedding theory with an improved Kohn–Sham inversion algorithm
Q Ou, EA Carter
Journal of Chemical Theory and Computation 14 (11), 5680-5689, 2018
Mandates: US National Science Foundation
Available somewhere: 27
Organic laser molecule with high mobility, high photoluminescence quantum yield, and deep-blue lasing characteristics
D Liu, J De, H Gao, S Ma, Q Ou, S Li, Z Qin, H Dong, Q Liao, B Xu, Q Peng, ...
Journal of the American Chemical Society 142 (13), 6332-6339, 2020
Mandates: Chinese Academy of Sciences, National Natural Science Foundation of China
First-order derivative couplings between excited states from adiabatic TDDFT response theory
Q Ou, GD Bellchambers, F Furche, JE Subotnik
The Journal of chemical physics 142 (6), 2015
Mandates: US Department of Energy
Toward quantitative prediction of fluorescence quantum efficiency by combining direct vibrational conversion and surface crossing: BODIPYs as an example
Q Ou, Q Peng, Z Shuai
The Journal of Physical Chemistry Letters 11 (18), 7790-7797, 2020
Mandates: National Natural Science Foundation of China
Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet–Triplet Excited States Interconversion
L Wang, Q Ou, Q Peng, Z Shuai
The Journal of Physical Chemistry A 125 (7), 1468-1475, 2021
Mandates: National Natural Science Foundation of China
Computational screen-out strategy for electrically pumped organic laser materials
Q Ou, Q Peng, Z Shuai
Nature Communications 11 (1), 4485, 2020
Mandates: National Natural Science Foundation of China
Aggregation-enhanced thermally activated delayed fluorescence efficiency for two-coordinate carbene–metal–amide complexes: A QM/MM study
S Lin, Q Ou, Y Wang, Q Peng, Z Shuai
The Journal of Physical Chemistry Letters 12 (11), 2944-2953, 2021
Mandates: National Natural Science Foundation of China
Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis
J Yang, Q Ou, Z Pei, H Wang, B Weng, Z Shuai, K Mullen, Y Shao
The Journal of chemical physics 155 (6), 2021
Mandates: US National Institutes of Health, National Natural Science Foundation of China
Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper (I)–Carbene Complexes
S Lin, Q Peng, Q Ou, Z Shuai
Inorganic Chemistry 58 (21), 14403-14409, 2019
Mandates: Chinese Academy of Sciences, National Natural Science Foundation of China
Elucidating the electronic structure of a delayed fluorescence emitter via orbital interactions, excitation energy components, charge-transfer numbers, and vibrational …
Z Pei, Q Ou, Y Mao, J Yang, A Lande, F Plasser, W Liang, Z Shuai, ...
The journal of physical chemistry letters 12 (11), 2712-2720, 2021
Mandates: US National Institutes of Health, National Natural Science Foundation of China
Supramolecular engineering of charge transfer in wide bandgap organic semiconductors with enhanced visible-to-NIR photoresponse
Y Yao, Q Ou, K Wang, H Peng, F Fang, Y Shi, Y Wang, DI Asperilla, ...
Nature Communications 12 (1), 3667, 2021
Mandates: European Commission, Agence Nationale de la Recherche
Computational selection of thermally activated delayed fluorescence (TADF) molecules with promising electrically pumped lasing property
S Lin, Q Ou, Z Shuai
ACS Materials Letters 4 (3), 487-496, 2022
Mandates: National Natural Science Foundation of China
A novel molecular descriptor for highly efficient (ϕ TADF> 90%) transition metal TADF Au (iii) complexes
Y Wang, Q Peng, Q Ou, S Lin, Z Shuai
Journal of Materials Chemistry A 8 (36), 18721-18725, 2020
Mandates: Chinese Academy of Sciences, National Natural Science Foundation of China
Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression
J Xue, J Xu, J Ren, Q Liang, Q Ou, R Wang, Z Shuai, J Qiao
Science China Chemistry 64 (10), 1786-1795, 2021
Mandates: National Natural Science Foundation of China
Intermolecular charge-transfer-induced strong optical emission from herringbone H-Aggregates
Q Sun, J Ren, T Jiang, Q Peng, Q Ou, Z Shuai
Nano Letters 21 (12), 5394-5400, 2021
Mandates: National Natural Science Foundation of China
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
J Yang, Z Pei, EC Leon, C Wickizer, B Weng, Y Mao, Q Ou, Y Shao
The Journal of Chemical Physics 156 (12), 2022
Mandates: US National Science Foundation, US National Institutes of Health, National …
INAQS, a generic interface for nonadiabatic QM/MM dynamics: design, implementation, and validation for GROMACS/Q-CHEM simulations
DV Cofer-Shabica, MFSJ Menger, Q Ou, Y Shao, JE Subotnik, S Faraji
Journal of Chemical Theory and Computation 18 (8), 4601-4614, 2022
Mandates: US National Science Foundation, US Department of Defense, Netherlands …
Enhanced reverse intersystem crossing promoted by triplet exciton–photon coupling
Q Ou, Y Shao, Z Shuai
Journal of the American Chemical Society 143 (42), 17786-17792, 2021
Mandates: US National Science Foundation, National Natural Science Foundation of China
Molecular design strategy for simultaneously strong luminescence and high mobility: multichannel CH-π interaction
M Liu, Y Wei, Q Ou, P Yu, G Wang, Y Duan, H Geng, Q Peng, Z Shuai, ...
The Journal of Physical Chemistry Letters 12 (2), 938-946, 2021
Mandates: Chinese Academy of Sciences, National Natural Science Foundation of China
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