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RESEARCH PAPER · New Journal of Chemistry · 2022

DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C 13 H 10 F 12

Ruiting Zheng, Bicheng Zhang, Chao Wang, Jianhua Hou

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DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C 13 H 10 F 12OriginalQuantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials7Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides11Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane14DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response5Unveiling the role of superalkali dopants in augmented nonlinear optical response of C13H10F12 Janus molecule – A DFT study5Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics1Transition metal-functionalized hexagonal bipyramidal boron clusters as high-performance electrocatalysts for hydrogen evolution reaction: A DFT study6

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  1. Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials

    Journal of Molecular Graphics and Modelling · 2023-05-10

    Shanza Hameed, Muhammad Waqas, Saba Zahid, Shehla Gul, Ahmed M. Shawky, Naifa S. Alatawi, Rao Aqil Shehzad, Ijaz Ahmed Bhatti, Khurshid Ayub, Javed Iqbal M, Rasheed Ahmad Khera

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  2. Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides

    Heliyon · 2023-07-13

    Naveen Kosar, Sunaina Wajid, Khurshid Ayub, Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti S. A. Hamid, Muhammad Imran, Nadeem S. Sheikh, Tariq Mahmood

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  3. 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

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  4. 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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  5. 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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  6. 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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  7. Transition metal-functionalized hexagonal bipyramidal boron clusters as high-performance electrocatalysts for hydrogen evolution reaction: A DFT study

    International Journal of Hydrogen Energy · 2025-04-18

    Chou‐Yi Hsu, Ali B.M. Ali, Zainab H. Jamal, Mustafa Mudhafar, Hasan Ali Alsailawi, Dilsora Abduvalieva, A.M.A. Mohamed, Syed Farooq Adil, Hamad M. Alkahtani, Ibrahm Mahariq

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