Yazar "Mohammed, S. K." seçeneğine göre listele

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    A facile platform of kidney failure detection through the creatinine biomarker adsorption by a zinc-doped nanocone along with computational assessments
    (Elsevier, 2024) Saadh, M. J.; Hsu, C. Y.; Mahmud, S. F.; Mumtaz, H.; Mohammed, S. K.; Bahair, H.; Aday, K.
    Assessing a facile detection platform of kidney failure through the creatinine biomarker adsorption by a zincdoped nanocone (ZnCone) was done in this work along with density functional theory (DFT) calculations. The singular models and bimolecular complexes were optimized by assigning the creatinine adsorbate and the ZnCone adsorbent. The Zn-doped atom managed the involving interactions with a reasonable strength of adsorption for the complex formations. Electronic molecular orbital features indicated them suitable for being detectable regarding the variations of electronic specifications. In the case of approaching recovery time and conductance rate, counteracts of complexes were strong enough to be attached to each other and the electronic variations were detectable. Finally, by the formation of strong complexes and the measurement of electronic features, the assessment of ZnCone revealed possibility of a successful platform for approaching the adsorption of creatinine biomarker regarding a facile detection of the kindly failure.
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    Öğe
    Density functional theory based analyses of beryllium oxide fullerene assisted adsorptions of ammonia, phosphine, and arsine toxic gases towards sensing and removal prospective applications
    (Elsevier, 2024) Hsu, C. Y.; Saadh, M. J.; Taki, A. G.; Mohammed, S. K.; Bahair, H.; Adthab, A. H.; Abduvalieva, D.
    The gas sensing and removal prospective was investigated in the current work to analyze a beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH3), phosphine (PH3), and arsine (AsH3) toxic gases along with applications density functional theory (DFT) calculations. The optimization of models yielded the formations of interacting BeO-NH3, BeO-PH3, and BeO-AsH3 complexes with the adsorption strengths of -25.96, -8.75, -29.09 kcal/mol, respectively. The models were analyzed further based on the nature of interactions, in which the beryllium atom showed a significant role of the existence of interactions through the formation of direct Be... N, Be...P, and Be...As interactions. Analyses of structural features indicated a priority of formation for the BeOAsH3 complex in comparison with the BeO-NH3 and BeO-PH3 complexes. The evaluated electronic features based on the frontier molecular orbitals and transferred charges also indicated a differential diagnosis of models along with a meaningful sensing activity of BeO for the gas substances. As a consequence, the successful formation of BeO-NH3, BeO-PH3, and BeO-AsH3 complexes and their featured properties were found useful for approaching the sensing and removal prospective applications.