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Theoretical and Computational Chemistry

Working Paper

Size dependence of optical nonlinearity for H-capped carbon chains, H-(C≡C)n-H: Analysis of its nature and prediction for long chains

Zeyu Liu, Jiaojiao Wang, Qing Zhou, Tian Lu, Xia Wang, Xiufen Yan, Mengdi Zhao, Aihua Yuan

Version 1 posted 19 October 2022

95

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Theoretical and Computational Chemistry

Working Paper

Size dependence of electronic spectrum for H-capped carbon chains, H-(C≡C)n-H: Analysis of its nature and prediction for carbyne

Jiaojiao Wang, Zeyu Liu, Qing Zhou, Tian Lu, Xia Wang, Xiufen Yan, Mengdi Zhao, Aihua Yuan

Version 1 posted 03 October 2022

128

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Theoretical and Computational Chemistry

Working Paper

Novel dual-motor nanorotator assembled by cyclo[18]carbon and figure-eight carbon hoop

Zeyu Liu, Xia Wang, Tian Lu, Jiaojiao Wang, Mengdi Zhao, Xiufen Yan

Version 1 posted 01 July 2022

358

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Bonding character, electron delocalization, and aromaticity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 6, 4, and 2): Focusing on the effect of -CO groups

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Weiwei Xiong

Version 2 posted 10 August 2021

729

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Theoretical and Computational Chemistry

Working Paper

Alkali-metal ions (M+ = Li+, Na+, K+, Rb+, and Cs+) endohedral cyclo[18]carbon (C18): Exploring binding interactions and predicting optical properties

Yang Xiao, Yinling Xiao, Xia Wang, Yixiao Chen, Xiufen Yan, Zeyu Liu, Tian Lu

Version 1 posted 07 March 2024

111

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Theoretical and Computational Chemistry

Working Paper

Double Aromaticity of Franck-Condon Excited States of Cyclo[16]carbon

Yang Wu, Xiufen Yan, Zeyu Liu, Tian Lu

Version 1 posted 15 November 2023

311

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Physical Chemistry

Working Paper

Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

Zeyu Liu, Xia Wang, Tian Lu, Aihua Yuan, Xiufen Yan

Version 1 posted 18 May 2021

257

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Graphical understanding of electron delocalization and aromatic characteristic of unusual cyclo[18]carbon precursor, C18Br6

Xia Wang, Zeyu Liu, Jiaojiao Wang, Tian Lu, Weiwei Xiong, Xiufen Yan, Mengdi Zhao

Version 1 posted 28 November 2022

302

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Theoretical and Computational Chemistry

Working Paper

Photophysical property and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 2, 4, and 6): Focusing on the effect of carbonyl (-CO) groups

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Haowei Wang, Weiwei Xiong

Version 1 posted 20 September 2021

248

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Theoretical and Computational Chemistry

Working Paper

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues

Zeyu Liu, Tian Lu, Aihua Yuan, Qinxue Chen, Xiufen Yan

Version 2 posted 15 March 2021

489

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11 results in Xiufen Yan in Authors: Xiufen Yan

Size dependence of optical nonlinearity for H-capped carbon chains, H-(C≡C)n-H: Analysis of its nature and prediction for long chains

Size dependence of electronic spectrum for H-capped carbon chains, H-(C≡C)n-H: Analysis of its nature and prediction for carbyne

Novel dual-motor nanorotator assembled by cyclo[18]carbon and figure-eight carbon hoop

Bonding character, electron delocalization, and aromaticity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 6, 4, and 2): Focusing on the effect of -CO groups

Alkali-metal ions (M+ = Li+, Na+, K+, Rb+, and Cs+) endohedral cyclo[18]carbon (C18): Exploring binding interactions and predicting optical properties

Double Aromaticity of Franck-Condon Excited States of Cyclo[16]carbon

Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

Graphical understanding of electron delocalization and aromatic characteristic of unusual cyclo[18]carbon precursor, C18Br6

Photophysical property and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 2, 4, and 6): Focusing on the effect of carbonyl (-CO) groups

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues

11 results in Authors: Xiufen Yan