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Alireza Soltani Mohammad T. Baei Mehdi Mirarab Masoome Sheikhi E. Tazikeh Lemeski 《Journal of Physics and Chemistry of Solids》2014
The adsorption of OCN− (cyanato anion) on boron nitride (B12N12 and B16N16) and boron phosphide nano-cages (B12P12 and B16P16) in terms of energetic, geometric, and electronic properties are studied using density functional theory calculations. Our study results indicated that the first OCN− strongly prefers to be adsorbed from its N atom upon B atoms of the nano-cages than the O atoms of OCN−. These findings have been rationalized using frontier molecular orbitals and total electron density plots. The energy gap of the B12P12 is significantly reduced upon the adsorption of OCN− compared to B12N12, thus leading to the increase in electrical conductance of nano-cage. 相似文献
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Masoome Sheikhi Shahab Siyamak Alnajjar Radwan Ahmadianarog Mahin 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2019,93(12):2429-2443
Russian Journal of Physical Chemistry A - In the present work, the adsorption of the molecule cytosine on carbon nanotube [CNT] (6,6-6) was investigated for the first time using density functional... 相似文献
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Shahnaz Sargazi Ramazan Mirzaei Mashaallah Rahmani Mahdi Mohammadi Abdolali Khammari Masoome Sheikh 《Journal of Analytical Chemistry》2017,72(5):557-561
Di(2-ethylhexyl) phthalate (DEHP) is used as plasticizer in polyvinylchloride (PVC) plastics. Its metabolites and the parent phthalates are considered toxic. As the DEHP plasticizers are not chemically bound to PVC, they can migrate, evaporate or be leached into indoor air and atmosphere, foodstuff, and other materials. We have reported a novel, easy and available analytical method for the determination of DEHP and its metabolite, mono(2-ethylhexyl) phthalate (MEHP) in human urine samples by the in-syringe dispersive liquid–liquid microextraction method coupled with gas chromatography with flame ionization detector. The limits of detection and precision (RSD) were 2.5 μg/L and 1.4% for DEHP and 1.1 μg/L and 3.0% for MEHP, respectively. This method could be utilized for routine monitoring of the trace DEHP and MEHP in urine of human exposure to plasticizers. 相似文献
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Sheikhi Masoome Ahmadi Yavar Kaviani Sadegh Shahab Siyamak 《Structural chemistry》2021,32(3):1181-1196
Structural Chemistry - In the current work, the adsorption of Zolinza (ZOL) drug on B12N12 and Al12N12 nanocages was investigated using density functional theory (DFT) and time-dependent DFT... 相似文献
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