Search Results - "SHUAI, Zhigang" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Thermal Vibration Correlation Function Formalism for Molecular Excited State Decay Rates

Thermal Vibration Correlation Function Formalism for Molecular Excited State Decay Rates

by Shuai, Zhigang
Published in Chinese journal of chemistry (01.11.2020)

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Molecular mechanism of aggregation‐induced emission

Molecular mechanism of aggregation‐induced emission

by Peng, Qian, Shuai, Zhigang
Published in Aggregate (Hoboken) (01.10.2021)

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A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings

A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings

by Li, Weitang, Ren, Jiajun, Shuai, Zhigang
Published in Nature communications (12.07.2021)

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Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs

Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs

by Ma, Huili, Peng, Qian, An, Zhongfu, Huang, Wei, Shuai, Zhigang
Published in Journal of the American Chemical Society (16.01.2019)

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Computational screen-out strategy for electrically pumped organic laser materials

Computational screen-out strategy for electrically pumped organic laser materials

by Ou, Qi, Peng, Qian, Shuai, Zhigang
Published in Nature communications (08.09.2020)

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Journal Article

Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes

Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes

by Li, Weitang, Ren, Jiajun, Shuai, Zhigang
Published in The Journal of chemical physics (14.01.2020)

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Journal Article

Organic light-emitting diodes：theoretical understanding of highly efficient materials and development of computational methodology

Organic light-emitting diodes：theoretical understanding of highly efficient materials and development of computational methodology

by Shuai, Zhigang, Peng, Qian
Published in National science review (01.03.2017)

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Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

by Long, Mengqiu, Tang, Ling, Wang, Dong, Li, Yuliang, Shuai, Zhigang
Published in ACS nano (26.04.2011)

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Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction

Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction

by Sun, Yajing, Wang, Dong, Shuai, Zhigang
Published in Journal of physical chemistry. C (29.09.2016)

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Tuning Thermal Transport in Chain‐Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study

Tuning Thermal Transport in Chain‐Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study

by Shi, Wen, Shuai, Zhigang, Wang, Dong
Published in Advanced functional materials (26.10.2017)

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Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling

Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling

by Wang, Yuanheng, Ren, Jiajun, Shuai, Zhigang
Published in Nature communications (19.08.2023)

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Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule

Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule

by Peng, Qian, Fan, Di, Duan, Ruihong, Yi, Yuanping, Niu, Yingli, Wang, Dong, Shuai, Zhigang
Published in Journal of physical chemistry. C (29.06.2017)

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White light emission from a single organic molecule with dual phosphorescence at room temperature

White light emission from a single organic molecule with dual phosphorescence at room temperature

by He, Zikai, Zhao, Weijun, Lam, Jacky W. Y., Peng, Qian, Ma, Huili, Liang, Guodong, Shuai, Zhigang, Tang, Ben Zhong
Published in Nature communications (04.09.2017)

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Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing

Brightening up Circularly Polarized Luminescence of Monosubstituted Polyacetylene by Conformation Control: Mechanism, Switching, and Sensing

by Wang, Sheng, Hu, Deping, Guan, Xiaoyan, Cai, Siliang, Shi, Ge, Shuai, Zhigang, Zhang, Jie, Peng, Qian, Wan, Xinhua
Published in Angewandte Chemie International Edition (27.09.2021)

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MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

by Niu, Yingli, Li, Wenqiang, Peng, Qian, Geng, Hua, Yi, Yuanping, Wang, Linjun, Nan, Guangjun, Wang, Dong, Shuai, Zhigang
Published in Molecular physics (18.04.2018)

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Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules

Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules

by Niu, Yingli, Peng, Qian, Deng, Chunmei, Gao, Xing, Shuai, Zhigang
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.08.2010)

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From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

by Shuai, Zhigang, Geng, Hua, Xu, Wei, Liao, Yi, André, Jean-Marie
Published in Chemical Society reviews (21.04.2014)

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Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

by Wu, Qunyan, Zhang, Tian, Peng, Qian, Wang, Dong, Shuai, Zhigang
Published in Physical chemistry chemical physics : PCCP (01.01.2014)

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Superexchange Induced Charge Transport in Organic Donor–Acceptor Cocrystals and Copolymers: A Theoretical Perspective

Superexchange Induced Charge Transport in Organic Donor–Acceptor Cocrystals and Copolymers: A Theoretical Perspective

by Geng, Hua, Zhu, Lingyun, Yi, Yuanping, Zhu, Daoben, Shuai, Zhigang
Published in Chemistry of materials (10.09.2019)

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Correlation Function Formalism for Triplet Excited State Decay: Combined Spin–Orbit and Nonadiabatic Couplings

Correlation Function Formalism for Triplet Excited State Decay: Combined Spin–Orbit and Nonadiabatic Couplings

by Peng, Qian, Niu, Yingli, Shi, Qinghua, Gao, Xing, Shuai, Zhigang
Published in Journal of chemical theory and computation (12.02.2013)

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