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Theoretical and Computational Chemistry

Working Paper

Design of D-π-A type cyclo[18]carbon derivatives with excellent optical nonlinearity: A theoretical perspective

Jingbo Xu, Jiaojiao Wang, Xiaohui Chen, Wenwen Zhao, Xiufen Yan, Zeyu Liu, Tian Lu, Aihua Yuan

Version 1 posted 12 December 2024

86

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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

171

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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

150

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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

326

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Theoretical and Computational Chemistry

Working Paper

Aromaticity in isoelectronic analogues of benzene, carborazine and borazine: Perspective from electronic structure and magnetic property

Yang Wu, Xinye Liu, Xiufen Yan, Zeyu Liu, Tian Lu, Jingbo Xu, Jiaojiao Wang

Version 2 posted 12 March 2024

372

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1

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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

404

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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

528

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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

284

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3

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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

407

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3

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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

456

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2

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12 results in Xiufen Yan in Authors: Xiufen Yan

Design of D-π-A type cyclo[18]carbon derivatives with excellent optical nonlinearity: A theoretical perspective

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

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

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

Aromaticity in isoelectronic analogues of benzene, carborazine and borazine: Perspective from electronic structure and magnetic property

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

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

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

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

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

12 results in Authors: Xiufen Yan