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RESEARCH PAPER · Crystal Growth & Design · 2016

DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals

Beenish Bashir, Bingbing Zhang, Bing‐Hua Lei, Zhihua Yang, Ming‐Hsien Lee, Shilie Pan

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DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride CrystalsOriginalComparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals16DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion13Insight on the growth and property studies of inorganic hydrated borate (Na6 [B4O5 (OH)4]3. 8H2O) single crystal – An effective third order nonlinear optical (NLO) material for optical limiting application20Systematic discussions on structural, optical, mechanical, electrical and its application to NLO devices of a novel semi-organic single crystal: Guanidinium tetrafluoroborate (GFB)47Combination of d 10 -cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials24Bi2ZnOB2O6: a polar material capable of photocatalytic degradation of Rhodamine B14Optical and Magnetic Properties of Cu-Containing Borates with “Antizeolite” Structure11Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates450Synthesis and enhanced photocatalytic activity of {1 0 1¯ 0} faceted hexagonal YBO37Crystal Chemical Design of Functional Fluoride Borates with “Antizeolite” Structure12Cs 2 AlB 5 O 10 : a short-wavelength nonlinear optical crystal with moderate second harmonic generation response12Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene32Polymorphic donor–acceptor substituted chalcone: structural, spectral, dielectric and nonlinear optical properties for optical limiting applications1Crystal structure elucidation, experimental and computational optical properties of novel acceptor-donor-acceptor organic material: A suitable candidate for nonlinear applications11Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study13The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation9The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation1Rare-Earth Scandium Borate Fluoride with a Deep-Ultraviolet Cutoff Edge12X-ray diffractometer, FTIR and theoretical approach of topological analysis of covellite single crystal11Improving the Efficiency of Water Splitting and Oxygen Reduction Via Single‐Atom Anchoring on Graphyne Support24Unravelling NbSe2 single crystal: First principle insights, optical properties, synthesis and X-ray diffraction profile investigation13Exploiting Deep‐Ultraviolet Nonlinear Optical Material Rb 2 ScB 3 O 6 F 2 Originated from Congruously Oriented [B 3 O 6 ] Groups61Exploiting Deep‐Ultraviolet Nonlinear Optical Material Rb 2 ScB 3 O 6 F 2 Originated from Congruously Oriented [B 3 O 6 ] Groups4Conformational Insights and Photophysical Characteristics of CF3-Containing Heterocycles0Conformational insights and photophysical characteristics of CF₃-containing heterocycles0Insights into high-pressure stability, vibrational and mechanical characteristics of Ba5(BO3)3F2

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  1. Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals

    Crystals · 2017-04-12

    Boris I. Kidyarov

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  2. DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion

    Inorganic Chemistry · 2017-04-27

    Beenish Bashir, Bingbing Zhang, Ming‐Hsien Lee, Shilie Pan, Zhihua Yang

    Read original paper ↗ ·

  3. Insight on the growth and property studies of inorganic hydrated borate (Na6 [B4O5 (OH)4]3. 8H2O) single crystal – An effective third order nonlinear optical (NLO) material for optical limiting application

    Materials Chemistry and Physics · 2017-11-08

    Ramki Chakaravarthy, R. Ezhil Vizhi

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  4. Systematic discussions on structural, optical, mechanical, electrical and its application to NLO devices of a novel semi-organic single crystal: Guanidinium tetrafluoroborate (GFB)

    Optics & Laser Technology · 2018-03-26

    S. Nandhini, K. Sudhakar, S. Muniyappan, P. Murugakoothan

    Read original paper ↗ ·

  5. Combination of d 10 -cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials

    Journal of Alloys and Compounds · 2018-05-18

    Beenish Bashir, Bingbing Zhang, Shilie Pan, Zhihua Yang

    Read original paper ↗ ·

  6. Bi2ZnOB2O6: a polar material capable of photocatalytic degradation of Rhodamine B

    Journal of Materials Science Materials in Electronics · 2018-06-25

    Jian Liu, Wenwu Zhao, Bo Wang, Hui Yan

    Read original paper ↗ ·

  7. Optical and Magnetic Properties of Cu-Containing Borates with “Antizeolite” Structure

    The Journal of Physical Chemistry C · 2019-01-28

    V. P. Solntsev, Tatyana B. Bekker, А. В. Давыдов, Alexander Yèlisseyev, Sergey V. Rashchenko, Alexander E. Kokh, Veronika D. Grigorieva, So-Hyun Park

    Read original paper ↗ ·

  8. Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates

    Accounts of Chemical Research · 2019-02-22

    Miriding Mutailipu, Min Zhang, Zhihua Yang, Shilie Pan

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  9. Synthesis and enhanced photocatalytic activity of {1 0 1¯ 0} faceted hexagonal YBO3

    Chemical Physics Letters · 2019-04-27

    Jian Liu, Wenwu Zhao, Bo Wang, Hui Yu Yan

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  10. Crystal Chemical Design of Functional Fluoride Borates with “Antizeolite” Structure

    Crystal Growth & Design · 2020-04-30

    Tatyana B. Bekker, V. P. Solntsev, Alexander Yèlisseyev, А. В. Давыдов, Sergey V. Rashchenko

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  11. Cs 2 AlB 5 O 10 : a short-wavelength nonlinear optical crystal with moderate second harmonic generation response

    Dalton Transactions · 2020-12-10

    Tuohetijiang Baiheti, Shujuan Han, Wenqi Jin, Zhihua Yang, Shilie Pan

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  12. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

    Materials Chemistry Frontiers · 2021-01-01

    Zhihua Yang, Shilie Pan

    Read original paper ↗ ·

  13. Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene

    Journal of Molecular Structure · 2021-03-26

    Rida Kiran, Rasheed Ahmad Khera, Asmat Ullah Khan, Ayesha Ayoub, Naseem Iqbal, Khurshid Ayub, Javed Iqbal M

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  14. Polymorphic donor–acceptor substituted chalcone: structural, spectral, dielectric and nonlinear optical properties for optical limiting applications

    Chemical Papers · 2021-05-23

    S. Raghavendra, C. S. Chidan Kumar, D. J. Madhu Kumar, Mohammed Al‐Ghorbani, Ali Alsalme, Ching Kheng Quah, P. V. Raghavendra, Felcy Jyothi Serrao, S.M. Dharmaprakash

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  15. Crystal structure elucidation, experimental and computational optical properties of novel acceptor-donor-acceptor organic material: A suitable candidate for nonlinear applications

    Journal of Molecular Structure · 2021-09-13

    H. Purandara, B. M. Santhosh, S. Raghavendra, Sabine Foro, P.S. Patil, S.M. Dharmaprakash, P. Vishwanatha

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  16. Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study

    Journal of Molecular Modeling · 2022-05-23

    Humera, Ijaz Ahmad Bhatti, Muhammad Rameez Mohsin, Nyla Amjad, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal M, T.A. Taha

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  17. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie International Edition · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  18. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  19. Rare-Earth Scandium Borate Fluoride with a Deep-Ultraviolet Cutoff Edge

    Inorganic Chemistry · 2023-09-04

    Qianzhen Zhang, Ran An, Abudukadi Tudi, Zhihua Yang, Xifa Long, Yun Mo Yang

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  20. X-ray diffractometer, FTIR and theoretical approach of topological analysis of covellite single crystal

    Proceedings of the Institution of Mechanical Engineers Part E Journal of Process Mechanical Engineering · 2023-10-30

    Mitesh B. Solanki, Margi Jani, Sandip M. Vyas, Bharat B. Parekh, Ankit D. Oza, Chander Prakash, Bharat Singh

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  21. Improving the Efficiency of Water Splitting and Oxygen Reduction Via Single‐Atom Anchoring on Graphyne Support

    Energy & environment materials · 2024-04-07

    Shamraiz Hussain Talib, Beenish Bashir, Muhammad Ajmal Khan, Babar Ali, Sharmarke Mohamed, Ahsanulhaq Qurashi, Jun Li

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  22. Unravelling NbSe2 single crystal: First principle insights, optical properties, synthesis and X-ray diffraction profile investigation

    Next Materials · 2024-09-03

    Mehul S. Dave, Ranjan Kr. Giri, Rajiv D. Vaidya, K. R. Patel, Shivani R. Bharucha, Mitesh B. Solanki

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  23. Exploiting Deep‐Ultraviolet Nonlinear Optical Material Rb 2 ScB 3 O 6 F 2 Originated from Congruously Oriented [B 3 O 6 ] Groups

    Angewandte Chemie International Edition · 2024-09-20

    Qianzhen Zhang, Ran An, Xifa Long, Zhihua Yang, Shilie Pan, Yun Mo Yang

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  24. Exploiting Deep‐Ultraviolet Nonlinear Optical Material Rb 2 ScB 3 O 6 F 2 Originated from Congruously Oriented [B 3 O 6 ] Groups

    Angewandte Chemie · 2024-09-20

    Qianzhen Zhang, Ran An, Xifa Long, Zhihua Yang, Shilie Pan, Yun Mo Yang

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  25. Conformational Insights and Photophysical Characteristics of CF3-Containing Heterocycles

    SSRN Electronic Journal · 2025-01-01

    Anamika Sharma, Ayazoddin Aunoddin Kazi, Indrasena Reddy Bontha, Ravithej L. Singh

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  26. Conformational insights and photophysical characteristics of CF₃-containing heterocycles

    Journal of Molecular Structure · 2025-11-08

    Anamika Sharma, Ayazoddin Aunoddin Kazi, Indrasena Reddy Bontha, L. Ravithej Singh

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  27. Insights into high-pressure stability, vibrational and mechanical characteristics of Ba5(BO3)3F

    Next Materials · 2026-02-04

    Nursultan E. Sagatov, Tatyana B. Bekker, Anastasiya O. Mikhno, А. В. Давыдов

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