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RESEARCH PAPER · Journal of Materials Chemistry C · 2022

Theoretical insights into single-pole quadruple-throw (SP4T) inorganic nonlinear optics molecular switch of Na(HCN) 3 Na: from superalkali to superalkalides

Zhijun Wang, Yinfeng Wang, Jia-Mei Zeng, Wen Zhang, Xuexia Liu, Jia Li, Zhi‐Ru Li

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Theoretical insights into single-pole quadruple-throw (SP4T) inorganic nonlinear optics molecular switch of Na(HCN) 3 Na: from superalkali to superalkalidesOriginalOEEF-Driven Intramolecular Self-Redox of Superalkali Rb3BeB6Be′Rb′3: A High-Performance Candidate for NLO Molecular Switch3Alkaline earth metal Atom-Doped Aza-Single-Strand pyridine Helix M@SP-Helix (M = Be, Mg, and Ca) as high-performance candidates for Single-Molecular redox SPDT NLO molecular switches2Torch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics7Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response13External electric field driven conformation transition between lithium salts and electride-like molecules: intriguing NLO switches in Li@corannulene3External electric field driven electronic structures: tunable nonlinear optical properties of helical bilayer nanographenes2Superalkali-alkaline earthide ion pairs of δ + (AM-HMHC)-AM′ δ − (AM = Li, Na and K; AM′ = Be, Mg and Ca) possessing large NLO responses and excellent electronic stabilities and alkalide characteristics: a DFT study4Theoretical insights into double-headed superalkalide ion pairs, K δ − [AE + @HMHC]K δ − (AE = Ca and Sr), as stable and high-performance single-pole double-throw mid-far-infrared NLO molecular switches0Alkali Metal-adsorbed Graphyne and Graphdiyne (M@GY, M&GDY, M=Li or Na) as high-performance SP3T or 3P3T Near- and Mid-Far-infrared NLO molecular switches: A theoretical study0Alkali and alkaline-earth metal hybrid doping enhances NLO response: from a weak alkaline-earthide of (Be δ − @C 50 N 5 H 5 ) ( δ ′− δ )− ‒M δ ′+ to dual-alkali-metal salts of (Mg δ + @C 50 N 5 H 5 ) ( δ + δ′ ) − –M δ' + and (Ca 2+ @C 50 N 5 H 5 ) (2+ δ )− –M δ +0Theoretical study on the double-headed Li[(HCN)3M(HCN)3]Li (M = Ca, Sr and Ba) as new kind of Robin-Day-type mixed-valence superalkalides: structures, IR spectra, and NLO switching effects0Interior-to-Exterior Transition of an Alkaline Earth Metal in B36 Nanocage: Excellent Full-infrared Single-Pole Triple-Throw (SP3T) NLO Molecular Switchable Effect–Theoretical Insight0

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  1. OEEF-Driven Intramolecular Self-Redox of Superalkali Rb3BeB6Be′Rb′3: A High-Performance Candidate for NLO Molecular Switch

    ACS Omega · 2023-08-08

    Jia-Mei Zeng, Qin Liu, Jing-Yi Zhao, Rui Deng, Yinfeng Wang, Jian-Gen Huang, Zhi‐Ru Li

    Read original paper ↗ ·

  2. Alkaline earth metal Atom-Doped Aza-Single-Strand pyridine Helix M@SP-Helix (M = Be, Mg, and Ca) as high-performance candidates for Single-Molecular redox SPDT NLO molecular switches

    Journal of Photochemistry and Photobiology A Chemistry · 2023-10-29

    Wenhao Xu, Jie-Ji Lv, Liang Hua, Yinfeng Wang, Zhijun Wang, Xuexia Liu, Jia Li, Jia Li, Jian-Gen Huang, Zhi‐Ru Li

    Read original paper ↗ ·

  3. Torch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics

    Journal of Molecular Structure · 2023-11-03

    Jia Li, Yinfeng Wang, Jiangen Huang, Kai Yang, Kai Yang, Xuexia Liu, Zhi‐Ru Li

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  4. Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response

    ACS Omega · 2023-11-21

    Areeg Sajjad, Sehrish Sarfaraz, Annum Ahsan, Imene Bayach, Malai Haniti S. A. Hamid, Nadeem S. Sheikh, Khurshid Ayub

    Read original paper ↗ ·

  5. External electric field driven conformation transition between lithium salts and electride-like molecules: intriguing NLO switches in Li@corannulene

    Physical Chemistry Chemical Physics · 2024-01-01

    Ping-yao Gan, Xiao Bing Huang, Wen‐Bo Liu, Fengwei Gao, Zhong‐Min Su

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  6. External electric field driven electronic structures: tunable nonlinear optical properties of helical bilayer nanographenes

    New Journal of Chemistry · 2024-01-01

    Ping-yao Gan, Xiao Huang, Fengwei Gao, Hong‐Liang Xu

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  7. Superalkali-alkaline earthide ion pairs of δ + (AM-HMHC)-AM′ δ − (AM = Li, Na and K; AM′ = Be, Mg and Ca) possessing large NLO responses and excellent electronic stabilities and alkalide characteristics: a DFT study

    Physical Chemistry Chemical Physics · 2024-01-01

    Jian-Gen Huang, Yinfeng Wang, Kai Yang, Wen Zhang, Zhijun Wang, Xuexia Liu, Zhi‐Ru Li

    Read original paper ↗ ·

  8. Theoretical insights into double-headed superalkalide ion pairs, K δ − [AE + @HMHC]K δ − (AE = Ca and Sr), as stable and high-performance single-pole double-throw mid-far-infrared NLO molecular switches

    Journal of Materials Chemistry C · 2025-01-01

    Jia Li, Xuexia Liu, Yin Lin, Xin-Min Deng, Dong-Xia Zuo, Zhijun Wang, Zhi‐Ru Li, Yinfeng Wang

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  9. Alkali Metal-adsorbed Graphyne and Graphdiyne (M@GY, M&GDY, M=Li or Na) as high-performance SP3T or 3P3T Near- and Mid-Far-infrared NLO molecular switches: A theoretical study

    Surfaces and Interfaces · 2025-02-18

    Wei Jin, Xuexia Liu, Wen Zhang, Yang Kai, Zhijun Wang, Zhi-Jun Wang, Zhi‐Ru Li, Yinfeng Wang

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  10. Alkali and alkaline-earth metal hybrid doping enhances NLO response: from a weak alkaline-earthide of (Be δ − @C 50 N 5 H 5 ) ( δ ′− δ )− ‒M δ ′+ to dual-alkali-metal salts of (Mg δ + @C 50 N 5 H 5 ) ( δ + δ′ ) − –M δ' + and (Ca 2+ @C 50 N 5 H 5 ) (2+ δ )− –M δ +

    RSC Advances · 2026-01-01

    Feng Xu, Zhi-Xuan Wang, Rui-Wen Liu, Hao Chen, Jin-Jin Wei, Zhijun Wang, Wen Zhang, Hong‐Liang Xu, Yinfeng Wang

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  11. Theoretical study on the double-headed Li[(HCN)3M(HCN)3]Li (M = Ca, Sr and Ba) as new kind of Robin-Day-type mixed-valence superalkalides: structures, IR spectra, and NLO switching effects

    Journal of Materials Science · 2026-05-06

    Jin-Jin Wei, Zhong-Hao Du, Hao Chen, Zhong Fan, Yin Lin, Jin-Hua Cai, Zhi-Jun Wang, Hongliang Xu, Yin-Feng Wang

    Read original paper ↗ ·

  12. Interior-to-Exterior Transition of an Alkaline Earth Metal in B36 Nanocage: Excellent Full-infrared Single-Pole Triple-Throw (SP3T) NLO Molecular Switchable Effect–Theoretical Insight

    Journal of Inorganic and Organometallic Polymers and Materials · 2026-09-16

    Hao Chen, Zhi-Xuan Wang, Jin-Jin Wei, Rui-Wen Liu, Feng Xu, Jiangen Huang, Jin-Hua Cai, Hongliang Xu, Yinfeng Wang

    Read original paper ↗ ·
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