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Electroreduction of N2 to NH3 catalyzed by a Mn/Re(111) single-atom alloy catalyst with high activity and selectivity: a new insight from a first-principles study
Cao, Ning, Zhang, Nan, Yong-Qing Qiu, Chun-Guang Liu
Published in Catalysis science & technology (20.06.2022)
Published in Catalysis science & technology (20.06.2022)
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Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance
Zhang, Yuan, Qiu, Yong‐Qing, Zhao, Yuan‐Yuan, Lv, Xiao‐Shu, Li, Shang‐Qi, An, Chang‐Wei
Published in International journal of quantum chemistry (05.09.2023)
Published in International journal of quantum chemistry (05.09.2023)
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A thorough understanding of the nonlinear optical properties of BODIPY/carborane/diketopyrrolopyrrole hybrid chromophores: module contribution, linear combination, one-/two-dimensional difference and carborane's arrangement
Wang, Hong-Qiang, Ye, Jin-Ting, Zhang, Yuan, Zhao, Yuan-Yuan, Qiu, Yong-Qing
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (2019)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (2019)
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A structure–property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysis
Wang, Li, Ye, Jin-Ting, Chen, He, Chen, Zhen-Zhen, Qiu, Yong-Qing, Xie, Hai-Ming
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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Multilithiation Effect on the First Hyperpolarizability of Carbon–Boron–Nitride Heteronanotubes: Activating Segment versus Connecting Pattern
Zhong, Rong-Lin, Sun, Shi-Ling, Xu, Hong-Liang, Qiu, Yong-Qing, Su, Zhong-Min
Published in Journal of physical chemistry. C (03.07.2014)
Published in Journal of physical chemistry. C (03.07.2014)
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Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?
Li, Shuang-Bao, Geng, Yun, Duan, Yu-Ai, Sun, Guang-Yan, Zhang, Min, Qiu, Yong-Qing, Su, Zhong-Min
Published in The Journal of chemical physics (28.12.2016)
Published in The Journal of chemical physics (28.12.2016)
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Modulation of the Second-Order Nonlinear Optical Properties of the Two-Dimensional Pincer Ru(II) Complexes: Substituent Effect and Proton Abstraction Switch
Wang, Cun-Huan, Ma, Na−Na, Sun, Xiu-Xin, Sun, Shi-Ling, Qiu, Yong-Qing, Liu, Peng-Jun
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.11.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.11.2012)
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Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study
Yao, Yao, Ye, Jin-Ting, Li, Xiang, Zhang, Yuan, Zhu, Si-Nan, Qiu, Yong-Qing
Published in Journal of theoretical & computational chemistry (01.08.2020)
Published in Journal of theoretical & computational chemistry (01.08.2020)
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Second-order nonlinear optical responses of carboranyl-substituted indole/indoline derivatives: impact of different substituents
Wang, Hong-Qiang, Wang, Wen-Yong, Fang, Xin-Yan, Wang, Li, Zhu, Chang-Li, Chen, Zhen-Zhen, Chen, He, Qiu, Yong-Qing
Published in Journal of molecular graphics & modelling (01.06.2016)
Published in Journal of molecular graphics & modelling (01.06.2016)
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Theoretical investigation on the 2e/12c bond and second hyperpolarizability of azaphenalenyl radical dimers: Strength and effect of dimerization
Zhong, Rong-Lin, Xu, Hong-Liang, Sun, Shi-Ling, Qiu, Yong-Qing, Zhao, Liang, Su, Zhong-Min
Published in The Journal of chemical physics (28.09.2013)
Published in The Journal of chemical physics (28.09.2013)
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A DFT study of the second-order nonlinear optical properties of Ru() polypyridine complexes
Chen, Yu, Zhang, Yuan, Shen, Yang, Zhao, Yuanyuan, Qiu, Yong-Qing
Published in Physical chemistry chemical physics : PCCP (03.08.2022)
Published in Physical chemistry chemical physics : PCCP (03.08.2022)
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Thermochemical stabilities, electronic structures, and optical properties of C₅₆X₁₀ (X = H, F, and Cl) fullerene compounds
Tang, Shu-Wei, Feng, Jing-Dong, Qiu, Yong-Qing, Sun, Hao, Wang, Feng-Di, Su, Zhong-Min, Chang, Ying-Fei, Wang, Rong-Shun
Published in Journal of computational chemistry (01.03.2011)
Published in Journal of computational chemistry (01.03.2011)
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A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys
Zhao, Guo-Chen, Qiu, Yong-Qing, Liu, Chun-Guang
Published in Applied catalysis. A, General (25.01.2021)
Published in Applied catalysis. A, General (25.01.2021)
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Regulation of the Molecular Architectures on Second-Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homoconjugation and Twisted Donor–Acceptor
Ye, Jin-Ting, Wang, Hong-Qiang, Zhang, Yuan, Qiu, Yong-Qing
Published in Journal of physical chemistry. C (09.01.2020)
Published in Journal of physical chemistry. C (09.01.2020)
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