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RESEARCH PAPER · Structural Chemistry · 2025

Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance

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Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical PerformanceOriginalComputational insights into π-spacer integration for reduced energy loss in symmetric A-π-D-π-A NF-OSCs4End-group modification of small-molecule donors for vacuum-deposited SM-OSC under intense illumination: A theoretical study for improved PCE3π-spacer engineering of metal-free PFCH dyes: a computational approach towards efficient indoor–outdoor DSSCs2Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response2DFT insights into the adsorption of trihaloamines and sulfur hexafluoride on an Al12N12 nanocage: electronic and noncovalent interaction analyses1DFT study on tunable electronic and adsorption properties of poly(vinyl alcohol)/copper oxide/graphene oxide hybrid nanostructures2Molecular modeling of [15]anen5 based alkaline earthides to explore their electronic and nonlinear optical properties0

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  1. Computational insights into π-spacer integration for reduced energy loss in symmetric A-π-D-π-A NF-OSCs

    Structural Chemistry · 2025-11-19

    Muneeba Liaquat, Riaz Hussain, Muhammad Durair Sajjad Haider, Javeria Saeed, Ajaz Hussain, Khurshid Ayub, Saleh S. Alarfaji

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  2. End-group modification of small-molecule donors for vacuum-deposited SM-OSC under intense illumination: A theoretical study for improved PCE

    Surfaces and Interfaces · 2025-12-11

    Muhammad Durair Sajjad Haider, Riaz Hussain, Nida Noor, Noureen Kanwal, Javeria Saeed, Ajaz Hussain, Khurshid Ayub, Khaled Fahmi Fawy

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  3. π-spacer engineering of metal-free PFCH dyes: a computational approach towards efficient indoor–outdoor DSSCs

    Chemical Papers · 2025-12-13

    Javeria Saeed, Riaz Hussain, Muhammad Durair Sajjad Haider, Aniqa Irshad, Maqbool Ahmad, Ajaz Hussain, Riaz Hussain, Khurshid Ayub, Saleh S. Alarfaji

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  4. 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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  5. DFT insights into the adsorption of trihaloamines and sulfur hexafluoride on an Al12N12 nanocage: electronic and noncovalent interaction analyses

    Structural Chemistry · 2026-02-09

    Arshad Iqbal, Riaz Hussain, Sadia Rani, Muhammad Durair Sajjad Haider, Samina Aslam, Ajaz Hussain, Jabir Hussain, Khurshid Ayub, Saleh S. Alarfaji

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  6. DFT study on tunable electronic and adsorption properties of poly(vinyl alcohol)/copper oxide/graphene oxide hybrid nanostructures

    Scientific Reports · 2026-05-25

    Asmaa G. Ibrahim, Mervat Abd El Aal, Hayam El-Zahed, Ahmed F. Mabied

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  7. 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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