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RESEARCH PAPER · RSC Advances · 2021

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Atazaz Ahsin, Ahmed Bilal Shah, Khurshid Ayub

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Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT studyOriginalTheoretical investigation of lithium-based clusters Lin (where n = 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties6NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes16Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study2Chemical Reactivity, Topological Analysis, and Second-Order Nonlinear Optical Responses of M3O@Al12N12: A Quantum Chemical Study4Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation37Synthesis, Crystal Growth, and Computational Investigation of New Tetrahydroisoquinoline Derivatives Potent against Molecule Nitric Oxide Synthases6Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material7Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane14Electric field effect on $\mathrm {Hf_{x} Ti_{y} O_{2(x+y)}}$ clusters for applications in MOSFETs and DSSCs: a DFT study2Superalkali nature of the Si 9 M 5 (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties10Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response18Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides9DFT study of electronic and nonlinear optical properties of alkaline earth metals and superalkalis doped all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane as an efficient excess electron system5Elaboration of a new 4-(4-nitrophenyl)piperazin-1-ium tetrakis(thiocyanato)-cobalt hydrate: Crystal structure, optical properties, quantum computational investigation, electrical and biological study2Green Synthesis of Zinc Oxide Nanoparticles for Tetracycline Adsorption: Experimental Insights and DFT Study16DFT computation-assisted design and synthesis of trisodium nickel triphosphate: Crystal structure, vibrational study, electronic properties and application in wastewater purification14Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study22Synthesis, structural characterization, DFT computation, and anticorrosive behavior of ethylenediammonium dichloridobis(dihydrogenphosphito)cobaltate(II) on C38 steel in a 1M-HCl solution5New hybrid phosphite (N2H5)2Co(H2PO3)4.2H2O: Synthesis, crystal structure, Hirshfeld surface analysis, characterization, and dye removal studies3Eco-friendly synthesis of titanium dioxide nanoparticles: applications in adsorption of phenolic compounds and supporting theoretical calculations0Aromatic Ge 5 6− ring as a robust building block in M 6 Ge 5 and M 12 Ge 10 (M = Li–Rb) clusters0Dopant-driven photonic nonlinear optical responses in Mg 4 O 3 electrides1

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  1. Theoretical investigation of lithium-based clusters Lin (where n = 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties

    The European Physical Journal Plus · 2022-07-01

    Atazaz Ahsin, Khurshid Ayub

    Read original paper ↗ ·

  2. NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes

    Optik · 2022-10-26

    Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Nadeem Arshad, Abdur Rauf, Muhammad Ans, Tariq Mahmood

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  3. Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study

    Journal of Computational Biophysics and Chemistry · 2022-11-18

    Naima Rafique, Hillia Fatima, Muhammad Ans, Khurshid Ayub, Javed Iqbal M

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  4. Chemical Reactivity, Topological Analysis, and Second-Order Nonlinear Optical Responses of M3O@Al12N12: A Quantum Chemical Study

    Russian Journal of Physical Chemistry A · 2022-12-01

    Nabil Benyza, Fatima Allouche, Sandra Walha, Elhafnaoui Lanez, Touhami Lanez

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  5. Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation

    New Journal of Chemistry · 2022-12-06

    Dalila Kamli, Douniazed Hannachi, Djamila Samsar, Henry Chermette

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  6. Synthesis, Crystal Growth, and Computational Investigation of New Tetrahydroisoquinoline Derivatives Potent against Molecule Nitric Oxide Synthases

    Crystals · 2023-07-26

    Youness El Bakri, Shaaban Kamel Mohamed, Atazaz Ahsin, S. Karthikeyan, Suzan Abuelhassan, Abdu E. Abdel-Rahman, Islam S. Marae, Etify Abdel-Ghafar Bakhite, Joel T. Mague, Rashad A. Al‐Salahi

    Read original paper ↗ ·

  7. Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

    Physica Scripta · 2023-08-02

    Junaid Yaqoob, Sobia Tabassum, Hamad AlMohamadi, Tariq Mahmood, Khurshid Ayub, Asim Laeeq Khan, Muhammad Yasin, Mazhar Amjad Gilani

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  8. Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

    Heliyon · 2023-08-19

    Muhammad Sohaib, Hasnain Sajid, Sehrish Sarfaraz, Malai Haniti S. A. Hamid, Mazhar Amjad Gilani, Muhammad Ans, Tariq Mahmood, Shabbir Muhammad, Mohammed A. Alkhalifah, Nadeem S. Sheikh, Khurshid Ayub

    Read original paper ↗ ·

  9. Electric field effect on $$\mathrm {Hf_{x} Ti_{y} O_{2(x+y)}}$$ clusters for applications in MOSFETs and DSSCs: a DFT study

    Journal of Molecular Modeling · 2023-11-15

    Shilpa Kashyap, Kriti Batra

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  10. Superalkali nature of the Si 9 M 5 (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties

    RSC Advances · 2024-01-01

    Atazaz Ahsin, Aamna Qamar, S. Muthu, V. Vetrivelan, Jianwei Cao, Wensheng Bian

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  11. Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response

    ACS Omega · 2024-03-18

    Atazaz Ahsin, Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub, Haitao Ma

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  12. Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides

    Science and Technology of Advanced Materials · 2024-05-20

    Atazaz Ahsin, Aamna Qamar, Qing Lü, Wensheng Bian

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  13. DFT study of electronic and nonlinear optical properties of alkaline earth metals and superalkalis doped all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane as an efficient excess electron system

    Physica Scripta · 2024-10-08

    Muhammad Sohaib, Maria Maqbool, Khurshid Ayub

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  14. Elaboration of a new 4-(4-nitrophenyl)piperazin-1-ium tetrakis(thiocyanato)-cobalt hydrate: Crystal structure, optical properties, quantum computational investigation, electrical and biological study

    Inorganica Chimica Acta · 2024-11-07

    Khaoula Abidi, Atazaz Ahsin, Jawher Makhlouf, Youness El Bakri, Hatem A. Abuelizz, Rashad A. Al‐Salahi, Arto Valkonen, Wajda Smirani Sta

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  15. Green Synthesis of Zinc Oxide Nanoparticles for Tetracycline Adsorption: Experimental Insights and DFT Study

    Plants · 2024-12-02

    Solhe F. Alshahateet, Salah A. Al‐Trawneh, Mohammed Er-rajy, Mohammed Zerrouk, Khalil Azzaoui, Waad M. Al-Tawarh, Belkheir Hammouti, Rachid Salghi, Rachid Sabbahi, Mohammed Mater Alanazi, Larbi Rhazi

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  16. DFT computation-assisted design and synthesis of trisodium nickel triphosphate: Crystal structure, vibrational study, electronic properties and application in wastewater purification

    Journal of Molecular Structure · 2025-01-14

    Mohammed Zerrouk, Mohammed Er-rajy, Khalil Azzaoui, Rachid Sabbahi, Ghadir Hanbali, Shehdeh W. Jodeh, Solhe F. Alshahateet, Belkheir Hammouti, Savaş Kaya, Mikhail M. Maslov, Mohammed Lachkar, Rachid Ouarsal

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  17. Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study

    Frontiers in Chemistry · 2025-03-06

    Mohammed Er-rajy, Mohamed El fadili, Sara Zarougui, Somdutt Mujwar, Mourad Aloui, Mohammed Zerrouk, Belkheir Hammouti, Larbi Rhazi, Rachid Sabbahi, Mohammed Mater Alanazi, Khalil Azzaoui, Rachid Salghi, Menana Elhallaoui

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  18. Synthesis, structural characterization, DFT computation, and anticorrosive behavior of ethylenediammonium dichloridobis(dihydrogenphosphito)cobaltate(II) on C38 steel in a 1M-HCl solution

    Inorganic Chemistry Communications · 2025-03-13

    Mohammed Zerrouk, Elhachmia Ech-chihbi, Mohammed Er-rajy, Ali Raza Ayub, Khalil Azzaoui, Rachid Sabbahi, Belkheir Hammouti, Rachid Ouarsal, Mohammed Lachkar, Brahim El Bali

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  19. New hybrid phosphite (N2H5)2Co(H2PO3)4.2H2O: Synthesis, crystal structure, Hirshfeld surface analysis, characterization, and dye removal studies

    Inorganic Chemistry Communications · 2025-07-30

    Asmae Ben Abdelhadi, Mohammed Zerrouk, Hicham Oudghiri Hassani, Michal Dušek, Václav Eigner, Rachid Ouarsal, Mohammed Lachkar, Brahim El Bali

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  20. Eco-friendly synthesis of titanium dioxide nanoparticles: applications in adsorption of phenolic compounds and supporting theoretical calculations

    Journal of the Iranian Chemical Society · 2025-12-22

    Solhe F. Alshahateet, Mohammed Er-rajy, Fatima Zaaboul, Salah A. Al‐Trawneh, Waad M. Al-Tawarh, Shehdeh W. Jodeh, Mohamed Jghaoui, Rachid Sabbahi, Khalil Azzaoui, Ghadir Hanbali, Mustapha Beniken, Belkheir Hammouti, Larbi Rhazi, M. M. Alanazi

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  21. Aromatic Ge 5 6− ring as a robust building block in M 6 Ge 5 and M 12 Ge 10 (M = Li–Rb) clusters

    Physical Chemistry Chemical Physics · 2026-01-01

    Williams García-Argote, Lina M. Ruiz, Alejandro Vásquez‐Espinal, Luis Leyva‐Parra, Osvaldo Yáñez, William Tiznado

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  22. Dopant-driven photonic nonlinear optical responses in Mg 4 O 3 electrides

    RSC Advances · 2026-01-01

    Sabir Ali Siddique, Rabia Bashir, Muntaha Abid, Muhammad Zahid Qureshi, Muhammad Imran, Abdul Rauf, Muhammad Nadeem Arshad, Muhammad Bilal Ahmed Siddique

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