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RESEARCH PAPER · Physica Scripta · 2024

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

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DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO responseOriginalUnveiling the role of superalkali dopants in augmented nonlinear optical response of C13H10F12 Janus molecule – A DFT study5Unveiling the mechanism of the electroreduction of CO 2 to CO over ZIF-8, ZIF-67, and ZIF-90: a DFT perspective2Molecular Cucurbit[6]uril-enhanced electrochemical sensor for sensitive detection of hazardous air pollutants1[1–5] Sigmatropic rearrangement in the confined cavity of self-assembled nanotube under oriented external electric field1Theoretical insights into CO 2 reduction over ZIF-inspired metal–imidazole models: the role of active site nucleophilicity0

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  1. Unveiling the role of superalkali dopants in augmented nonlinear optical response of C13H10F12 Janus molecule – A DFT study

    Materials Science in Semiconductor Processing · 2024-10-12

    Faiza Ahsan, Sehrish Sarfaraz, Khurshid Ayub

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  2. Unveiling the mechanism of the electroreduction of CO 2 to CO over ZIF-8, ZIF-67, and ZIF-90: a DFT perspective

    RSC Advances · 2025-01-01

    Imtiaz Hussain, Umar Farooq, Khurshid Ayub

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  3. Molecular Cucurbit[6]uril-enhanced electrochemical sensor for sensitive detection of hazardous air pollutants

    Materials Chemistry and Physics · 2025-08-29

    Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub

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  4. [1–5] Sigmatropic rearrangement in the confined cavity of self-assembled nanotube under oriented external electric field

    Journal of Molecular Liquids · 2025-09-27

    Misbah Asif, Ahmed Lakhani, Khurshid Ayub

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  5. Theoretical insights into CO 2 reduction over ZIF-inspired metal–imidazole models: the role of active site nucleophilicity

    RSC Advances · 2026-01-01

    Hafiz Muhammad Waqar Abid, Woojin Lee, Mannix P. Balanay

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