Search Results - "Monajjemi, M"

Application of Group Theory for Evaluating the Jahn–Teller Effect and Analyzing the Stability Structure of Boron Clusters by Monajjemi, M.

“…The second order Jahn–Teller effects (SOJT) can be occurring during interactions among filled and empty MOs of the similar symmetries. By this work, for some…”
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Aromaticity and Induced Current Study of C8H( n+2)8 (n = −6, −4, −2, 0): In the Viewpoint of Huckel’s Rule by Monajjemi, M.

“…The (4n+2)π aromatic systems are studied in variants of C8H8(n+2) (n = −6, −4, −2, 0) via the localized orbital localization (LOL) and the electron localized…”
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A Comparison of NH52+ and CH5+ Ions and Deuterated Variants of NHxD(5−x)2+: Real or Artefactual Rotation? by Monajjemi, M.

“…Protonated NH 5 2+ has unusual vibrational and rotational behavior because its three nonequivalent equilibrium structures have nearly identical energies and…”
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In Situ Ti-Embedded SiC as Chemiresistive Nanosensor for Safety Monitoring of CO, CO2, NO, NO2: Molecular Modelling by Conceptual Density Functional Theory by Mollaamin, F., Monajjemi, M.

“…The adsorption of four CO, CO 2 , NO, NO 2 gas molecules in the atmosphere on titanium (Ti)‑doped monolayer SiC surface was investigated using the density…”
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Electric and Magnetic Evaluation of Aluminum–Magnesium Nanoalloy Decorated with Germanium Through Heterocyclic Carbenes Adsorption: A Density Functional Theory Study by Mollaamin, F., Monajjemi, M.

“…Heterocyclic compounds with multiple bonds and heteroatoms of nitrogen, oxygen and sulfur can be notable as corrosion inhibitors for metal surfaces. In this…”
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Charge Density Discrepancy Between NBO and QTAIM in Single-wall Armchair Carbon Nanotubes by Monajjemi, M., Najafpour, J.

“…The relationship between the natural electron charge density in NBO (Natural Bond Orbital) and the electron charge density in QTAIM (Quantum Theory of Atoms in…”
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Structural, Electromagnetic and Thermodynamic Analysis of Ion Pollutants Adsorption in Water by Gallium Nitride Nanomaterial: a Green Chemistry Application by Mollaamin, F., Monajjemi, M.

“…Gallium nitride (Ga–N) nanocage can effectively remove alkali and alkaline earth metal ions from water. Therefore, it has been found a selective competition…”
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Selectivity and Sensitivity Evaluation of Embedded BN-Nanostructure as a Gas Detector for Air Pollution Scavenging: a Theoretical Study by Mollaamin, F., Monajjemi, M.

“…This article aims to investigate the structural, electromagnetic, and thermodynamic properties of toxic gases molecules including nitric oxide (NO), nitrogen…”
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Effect of Implanted Titanium, Vanadium or Chromium on Boron Nitride Surface for Increasing Carbon Monoxide Adsorption: Designing Gas Sensor for Green Chemistry Future by Mollaamin, F., Monajjemi, M.

“…Adsorption of toxic gas of carbon monoxide (CO) molecules by using transition metals (TM) of titanium (Ti), vanadium (V) or chromium (Cr)-doped boron nitride…”
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Theoretical Study of Different Solvent and Temperature Effects on Double-walled Carbon Nanotubes (DWNTs) and Calixarene with Amino Acid: A QM/MM Study by Yahyaei, H., Monajjemi, M.

“…In this investigation, the interaction of Calixarene with amino acid (alanine) with double-walled carbon nanotubes (DWNTs) are examined, with OPLS, Amber and…”
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Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH2BHNBHNH2 Inside of the B18N18 Nanoring by Monajjemi, M, Lee, V. S, Khaleghian, M, Honarparvar, B, Mollaamin, F

“…The electromagnetic nonbounded interactions of the NH2BHNBHNH2 molecule inside of the B18N18 ring have been investigated with hybrid density functional theory…”
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The study of adsorption characteristics Cu2+ and Pb2+ ions onto PHEMA and P(MMA-HEMA) surfaces from aqueous single solution by MORADI, O, AGHAIE, M, ZARE, K, MONAJJEMI, M, AGHAIE, H

“…The adsorption characteristics of Cu2+ and Pb2+ ions onto poly2-hydroxyethyl methacrylate (PHEMA) and copolymer 2-hydroxyethyl methacrylate with monomer methyl…”
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Computational Modelling of Boron Nitride Nanosheet for Detecting and Trapping of Water Contaminant by Mollaamin, F., Mohammadi, S., Khalaj, Z., Monajjemi, M.

“…Boron nitride (BN) is environment friendly chemical compound extracted from identical numbers of boron (B) and nitrogen (N) atoms. This research wants to…”
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Molecular Modeling Investigation of an Anti-cancer Agent Joint to SWCNT Using Theoretical Methods by Mollaamin, F., Monajjemi, M., Mehrzad, J.

“…The investigation of vinblastine intra single-walled carbon nanotube (SWCNT) has been studied by theoretical methods, and the best structural and functional…”
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Solvent Dielectric Effect and Side Chain Mutation on the Structural Stability of Burkholderia cepacia Lipase Active Site: A Quantum Mechanical/Molecular Mechanics Study by Tahan, A., Monajjemi, M.

“…Quantum mechanical and molecular dynamics methods were used to analyze the structure and stability of neutral and zwitterionic configurations of the extracted…”
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Synthesis of Nano C60-[Fe3O4/SiO2/GeO2] as Efficient Catalyst Disinfection by Monajjemi, M., Mollaamin, F., Shahriari, S., Mohammadi, S.

“…The C 60 /Fe 3 O 4 /SiO 2 /GeO 2 composite was synthesized containing core/shell/shell nanomaterial by layer/layer gel method. The C 60 /Fe 3 O 4 /SiO 2 /GeO 2…”
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The Investigation of Sequence-dependent Interaction of Messenger RNA Binding to Carbon Nanotube by Monajjemi, M., Karachi, N., Mollaamin, F.

“…To investigate carbon nanotubes (CNTs) as gene delivery vehicles, it is essential to characterize their interactions with mRNA. Messenger RNA is a powerful…”
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Experimental and Theoretical Studies of ZnO Nanotubes: an Approach to Chemical Physics Characterization of ZnONTs, Including Morphology, Piezoelectric, and Density of States by Monajjemi, M., Mohammadi, S., Shahriari, S., Mollaamin, F.

“…An experimental and theoretical study of the growth of hexagonal ZnO nanotube arrays using a sol gel method and also quantume mechanics and molecular…”
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Study of Bio-nano Interaction Outlook of Amino Acids on Single-walled Carbon Nanotubes by Monajjemi, M., Yamola, H., Mollaamin, F.

“…We applied UV-Vis absorption spectroscopy to investigate the interaction among amino acids (Tyrosin, Glutamic acid, Histidin, and Isoleusin) as biological…”
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EPR Study of Electronic Structure of [CoF6]3−and B18N18 Nano Ring Field Effects on Octahedral Complex by Monajjemi, M., Khaleghian, M.

“…Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for B 18 N 18 -[CoF 6 ] 3− complex have been carried out to study the…”
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