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Materials Science

Working Paper

Overcome the Energy Gap Law in Near-Infrared Emissive Aggregates via Nonadiabatic Coupling Suppression

Jie Xue, Jingyi Xu, Jiajun Ren, Qingxin Liang, Qi Ou, Rui Wang, Zhigang Shuai, JUAN QIAO

Version 1 posted 30 March 2021

776

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2

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Theoretical and Computational Chemistry

Working Paper

Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H-Aggregates

Qi Sun, Jiajun Ren, Tong Jiang, Qian Peng, Qi Ou, Zhigang Shuai

Version 1 posted 28 April 2021

272

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Theoretical and Computational Chemistry

Working Paper

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Vale Cofer-Shabica, Maximilian Menger, Qi Ou, Yihan Shao, Joseph Subotnik, Shirin Faraji

Version 1 posted 02 March 2022

207

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Juejie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, YIhan Shao

Version 2 posted 14 March 2022

363

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Materials Chemistry

Working Paper

Automatic Screen-out of Ir(III) Complex Emitters by Combined Machine Learning and Computational Analysis

Zheng Cheng, Jiapeng Liu, Tong Jiang, Mohan Chen, Fuzhi Dai, Zhifeng Gao, Guolin Ke, Zifeng Zhao, Qi Ou

Version 1 posted 16 March 2023

856

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1

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Energy

Working Paper

FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS

Kele Xu, Guojiang Zhao, Zheng Cheng, Tianjiao Wan, Ming Feng, Shuqi Lu, Hongshuai Wang, Zijian Gao, Qi Ou, Liang Hu, Dawei Feng, Zifeng Zhao, Zhifeng Gao

Version 1 posted 14 February 2025

204

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Energy

Working Paper

Virtual Characterization via Knowledge-Enhanced Representation Learning: from Organic Conjugated Molecules to Devices

Guojiang Zhao, Qi Ou, Zifeng Zhao, Shangqian Chen, Haitao Lin, Xiaohong Ji, Zhen Wang, Hongshuai Wang, Hengxing Cai, Lirong Wu, Shuqi Lu, FengTianCi Yang, Yaping Wen, Yingfeng Zhang, Haibo Ma, Zhifeng Gao, Zheng Cheng, Weinan E

Version 3 posted 21 April 2025

344

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7 results in Qi Ou in Authors: Qi Ou

Overcome the Energy Gap Law in Near-Infrared Emissive Aggregates via Nonadiabatic Coupling Suppression

Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H-Aggregates

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

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

Automatic Screen-out of Ir(III) Complex Emitters by Combined Machine Learning and Computational Analysis

FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS

Virtual Characterization via Knowledge-Enhanced Representation Learning: from Organic Conjugated Molecules to Devices

7 results in Authors: Qi Ou