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RESEARCH PAPER · Materials Science in Semiconductor Processing · 2023

Transition metals based metalides TM-Janus-TM (where TM=Sc–Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical properties

Atazaz Ahsin, Akhtar Ali, Khurshid Ayub

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Transition metals based metalides TM-Janus-TM (where TM=Sc–Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical propertiesOriginalSynthesis, single crystal structure, NBO investigations, and Hirshfeld topology analysis of new ethyl-5,8-dimethyl-6-phenyl-(1H-pyrrol-1-yl)-6,7-dihydrothieno[2,3-c]isoquinoline-2-carboxylate9Synthesis, Crystal Growth, and Computational Investigation of New Tetrahydroisoquinoline Derivatives Potent against Molecule Nitric Oxide Synthases6Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study16Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen22Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response13Crystal structure and electronic structure calculations of a novel organic triphosphate complex: excellent electrochemical properties with ultra-efficient lithium storage capacity1Superalkali nature of the Si 9 M 5 (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties10Synthesis, crystal structure investigation and computational studies binding of (7S,8R)-7-acetyl-8-(4-chlorophenyl)-3-(ethylthio)-1,6-dimethyl-7,8-dihydroisoquinoline-4-carbonitrile with monoamine oxidase B7DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response5Superalkalides based on stacked janus molecule with improved optical nonlinearity10Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides9Theoretical prediction of holes and electrons mobility in coronene and perchlorocoronene crystals: Application of the Marcus–Jortner–Levich Theory2Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics1Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation10Improving excited-state dynamic properties with the help of metalide character and excess electrons: earlier transition-metal pairing with superalkali clusters7Synthesis, Structural Elucidation, Supramolecular Assembly Exploration and DFT Study of a New Ketohydrazone Derivative12Exploration of electronic and nonlinear optical properties of excess electrons system (alkaline earthides) based on 18-aza-crown complexant15Unveiling the NLO Potential of Transition Metalides: Stability, Electronic Structure, and Frequency‐Dependent NLO Properties1Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response3Synthesis, Crystal Structure, Spectroscopic Characterization, and Computational Insights into a 5,6,7,8‐Tetrahydroisoquinoline Derivative with Naphthyl Substituent5Hexamine metalides: Redefining nonlinear optics with record-breaking hyperpolarizability4Exceptional first hyperpolarizabilities in superalkali-functionalized Janus dimers through alkaline earth metal doping0Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response2Molecular modeling of [15]anen5 based alkaline earthides to explore their electronic and nonlinear optical properties0

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24 direct citing papers saved.

  1. Synthesis, single crystal structure, NBO investigations, and Hirshfeld topology analysis of new ethyl-5,8-dimethyl-6-phenyl-(1H-pyrrol-1-yl)-6,7-dihydrothieno[2,3-c]isoquinoline-2-carboxylate

    Journal of Molecular Structure · 2023-07-11

    Youness El Bakri, Atazaz Ahsin, Shaaban Kamel Mohamed, Etify Abdel-Ghafar Bakhite, Osama Younis, Safiyyah A. H. Al‐Waleedy, Islam S. Marae, Joel T. Mague

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  2. 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

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  3. Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study

    Inorganic Chemistry Communications · 2023-10-01

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

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  4. Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen

    Journal of Molecular Graphics and Modelling · 2023-10-09

    Sadegh Kaviani, Mohammad Khajavian, Пиянзина Ирина Ивановна, Oleg V. Nedopekin, Tayurskii Dmitrii Albertovich

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  5. 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

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  6. Crystal structure and electronic structure calculations of a novel organic triphosphate complex: excellent electrochemical properties with ultra-efficient lithium storage capacity

    New Journal of Chemistry · 2024-01-01

    Jawher Makhlouf, Youness El Bakri, Wensheng Bian, Atazaz Ahsin, Rashad A. Al‐Salahi, Arto Valkonen, Wajda Smirani Sta

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  7. 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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  8. Synthesis, crystal structure investigation and computational studies binding of (7S,8R)-7-acetyl-8-(4-chlorophenyl)-3-(ethylthio)-1,6-dimethyl-7,8-dihydroisoquinoline-4-carbonitrile with monoamine oxidase B

    Journal of Molecular Structure · 2024-03-06

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

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  9. DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response

    Physica Scripta · 2024-04-24

    Misbah Asif, Sehrish Sarfaraz, Shahnaz, Khurshid Ayub

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  10. Superalkalides based on stacked janus molecule with improved optical nonlinearity

    Materials Science in Semiconductor Processing · 2024-05-09

    Muhammad Sohaib, Maria Maqbool, Hasnain Sajid, Khurshid Ayub

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  11. 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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  12. Theoretical prediction of holes and electrons mobility in coronene and perchlorocoronene crystals: Application of the Marcus–Jortner–Levich Theory

    Materials Science in Semiconductor Processing · 2024-09-10

    Marius Ousmanou Bouba, Josue Zra Yohana, Fridolin Tchangnwa Nya, Alhadji Malloum, Jeanet Conradie

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  13. Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics

    Physical Chemistry Chemical Physics · 2024-12-23

    Naveen Kosar, Khurshid Ayub, Abdulaziz A. Al‐Saadi, Muhammad Imran, Tariq Mahmood

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  14. Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation

    Journal of Molecular Structure · 2024-12-27

    Malahat Kurbanova, Muhammad Haroon Ashfaq, Atazaz Ahsin, Onur Şahın, Shoubova Sayida, Abel Mammadali Maharramov, Muhammad Nawaz Tahir, Hatem A. Abuelizz, Rashad A. Al‐Salahi, Youness El Bakri

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  15. Improving excited-state dynamic properties with the help of metalide character and excess electrons: earlier transition-metal pairing with superalkali clusters

    New Journal of Chemistry · 2025-01-01

    Atazaz Ahsin, Aamna Qamar, Sadegh Kaviani, Safi Ullah Majid, Jianwei Cao, Wensheng Bian

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  16. Synthesis, Structural Elucidation, Supramolecular Assembly Exploration and DFT Study of a New Ketohydrazone Derivative

    Journal of Computational Biophysics and Chemistry · 2025-07-25

    Malahat Kurbanova, Atazaz Ahsin, Arzu Sadigova, Abel Maharramov, Muhammad Haroon Ashfaq, Sabiya Osmanova, Hatem A. Abuelizz, Youness El Bakri, Suraj N. Mali, Rashad A. Al‐Salahi

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  17. Exploration of electronic and nonlinear optical properties of excess electrons system (alkaline earthides) based on 18-aza-crown complexant

    Polyhedron · 2025-07-29

    Jabir Hussain, Riaz Hussain, Ajaz Hussain, Muhammad Arshad, Muhammad Durair Sajjad Haider, Khaled Fahmi Fawy, Rao Shahab Ahmed, Masooma Zahra, Khurshid Ayub

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  18. Unveiling the NLO Potential of Transition Metalides: Stability, Electronic Structure, and Frequency‐Dependent NLO Properties

    ChemistrySelect · 2025-09-01

    Raheela Younis, Annum Ahsan, Khurshid Ayub

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  19. Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response

    Structural Chemistry · 2025-10-07

    Saleh S. Alarfaji, Rana Farhat Mehmood, Riaz Hussain, Nimra Younas, Jabir Hussain, Sarah Tariq, Ajaz Hussain, Khurshid Ayub

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  20. Synthesis, Crystal Structure, Spectroscopic Characterization, and Computational Insights into a 5,6,7,8‐Tetrahydroisoquinoline Derivative with Naphthyl Substituent

    Crystal Research and Technology · 2025-10-21

    Shaaban Kamel Mohamed, Atazaz Ahsin, Muhammad Haroon Ashfaq, Aziz B. Ibragimov, Etify Abdel-Ghafar Bakhite, Esraa Khamies, Awаd I. Said, Hatem A. Abuelizz, Rashad A. Al‐Salahi, Youness El Bakri

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  21. Hexamine metalides: Redefining nonlinear optics with record-breaking hyperpolarizability

    Journal of Molecular Liquids · 2025-10-31

    Jabir Hussain, Muhammad Arshad, Riaz Hussain, Ajaz Hussain, Annum Ahsan, Saleh S. Alarfaji, Khurshid Ayub

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  22. Exceptional first hyperpolarizabilities in superalkali-functionalized Janus dimers through alkaline earth metal doping

    New Journal of Chemistry · 2026-01-01

    Muhammad Sohaib, Annum Ahsan, Danish Ilyas, Hasnain Sajid, Sehrish Sarfaraz, Khurshid Ayub

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  23. Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response

    Structural Chemistry · 2026-01-12

    Jabir Hussain, Rana Farhat Mehmood, Riaz Hussain, Sarah Tariq, M. Umer Farooq, Muhammad Arshad, Ajaz Hussain, Khurshid Ayub

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  24. Molecular modeling of [15]anen5 based alkaline earthides to explore their electronic and nonlinear optical properties

    Optical and Quantum Electronics · 2026-06-04

    Shoukat Hussain, Shoukat Hussain, Rana Farhat Mehmood, Jabir Hussain, Jabir Hussain, Ajaz Hussain, Muhammad Arshad, Ajaz Hussain, Ajaz Hussain, Muhammad Arshad, Khaled Fahmi Fawy, Khurshid Ayub

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