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作者:Mehdi D. Esrafili , Sara Qasemsolb
来源:[J].Structural Chemistry(IF 1.772), 2017, Vol.28 (4), pp.1255-1264Springer
摘要:Using ab initio calculations, cooperative effects between aerogen-bonding and anion-π or lone pair-π interaction is studied in some model complexes. A detailed analysis of the structure, interaction energy, and bonding properties is performed on these systems. The results sh...
作者:Mehdi D. Esrafili , Roghaye Nurazar ...
来源:[J].Structural Chemistry(IF 1.772), 2017, Vol.28 (3), pp.735-748Springer
摘要:In this work, the interaction of an aspirin (AS) molecule with the external surface of a boron nitride fullerene-like nanocage (B12N12) is studied by means of density functional theory (DFT) calculations. Equilibrium geometry, electronic properties, ads...
作者:... Sima alibabaei , Mehdi D. Esrafili , Akram Hosseinian
来源:[J].Monatshefte für Chemie - Chemical Monthly(IF 1.629), 2017, Vol.148 (10), pp.1727-1731Springer
摘要:Minnesota functionals computations DFT/M06-2X is carried out to study the adsorption and breakdown of formaldehyde (H2CO) on the top of a boron nitride nanostructure, B12N12, BNn. Two chemical and physical adsorption types and two reaction ro...
作者:Mehdi D. Esrafili , Farzad Arjomandi Rad
来源:[J].Vacuum(IF 1.53), 2019, Vol.166, pp.127-134Elsevier
摘要:Abstract(#br)Using density functional theory calculations, we investigate sensing mechanism of C-doped hexagonal boron nitride ( h -BN) nanosheets toward NO and NO 2 molecules. The results indicate that C-doping induces a large spin density and electron density redistribution in ...
作者:Mehdi D. Esrafili , Safa Heydari , Leila Dinparast
来源:[J].Structural Chemistry(IF 1.772), 2019, Vol.30 (5), pp.1647-1657Springer
摘要:Abstract(#br)Today, the emission of poisonous gases in the atmosphere has caused many serious health and environmental problems. So, the finding of efficient methods for reducing or removing these toxic gases from the atmosphere is of great interest. The main goal of this st...
作者:Mehdi D. Esrafili , Safa Heydari
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2019, Vol.138 (4), pp.1-10Springer
摘要:Abstract(#br)The catalytic oxidation of carbon monoxide (CO) on B-doped C 3 N nanosheet is investigated by first-principle density functional theory calculations. According to our results, the incorporation of a B atom can induce a noticeable charge redistribution into C 3 N...
作者:... Seyyed Salar Meshkat , Soleyman Hosseinzadeh , Mehdi D. Esrafili
来源:[J].Journal of Inorganic and Organometallic Polymers and Materials(IF 1.174), 2019, Vol.29 (4), pp.1160-1170Springer
摘要:Abstract(#br)Recent investigations have shown that surface modification can improve the colloidal stability and chemical properties of the metallic nanoparticles. In this study, poly aniline (PANI) coated Fe 3 O 4 nanoparticles were synthesized and used for asphaltene adsorp...
作者:Mehdi D. Esrafili , Davood Mohammady Maklavany
来源:[J].Journal of Hazardous Materials(IF 3.925), 2020, Vol.384Elsevier
摘要:Abstract(#br)In this work, a series of nanoporous carbon materials were synthesized using Iranian asphaltene as a low-cost carbon source and modified by melamine as a new nitrogen-rich promoter (M-IANC). The adsorption capacity of benzene and toluene on the synthesized M-IANCs wa...
作者:... Mohammad R. Zamanloo , Mehdi D. Esrafili , Davod Seifzadeh
来源:[J].Journal of Photochemistry & Photobiology, A: Chemistry(IF 2.416), 2020, Vol.388Elsevier
摘要:Abstract(#br)In this research, the reaction of pyromellitic diimides bearing acidic functional group(s) in the side chain with aliphatic amines was found to produce organic salts with excellent photochromic properties in polar organic solvents like dimethylformamide. Upon exposur...

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