Temer Ahmadi

Temer Ahmadi
Villanova University | Nova · Department of Chemistry

About

30
Publications
2,754
Reads
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3,333
Citations
Citations since 2016
8 Research Items
658 Citations
2016201720182019202020212022020406080100120140
2016201720182019202020212022020406080100120140
2016201720182019202020212022020406080100120140
2016201720182019202020212022020406080100120140
Introduction

Publications

Publications (30)
Article
The kinetics and mechanism of the Barton-Kellogg olefination have been studied theoretically. In particular, the detailed mechanism of the reaction of tetrahydro-4H-thiopyran-4-thione (R1) and 4-diazotetrahydro-2H-thiopyran (R2) forming 2,2',3,3',5,5',6,6'-octahydro-4,4'-bithiopyranylidene (P5) was...
Article
The nitration reaction of benzonitrile with nitronium cation, NO2⁺, has been studied within the Molecular Electron Density Theory at the MN15-L/aug-cc-pVTZ level of theory. For this electrophilic aromatic substitution (EAS) reaction, three regioisomeric reaction paths have been studied. Quasi-RRHO approximation was applied to consider the vibration...
Article
Full-text available
Using the Molecular Electron Density Theory (MEDT), a set of uncatalyzed and X2 molecule-catalyzed (X2 = F2, Cl2, Br2, or I2) aza Michael addition reactions (aza-MARs) between pyrrolidine (PYR) and methyl acrylate (MA) have been studied in the gas phase and in dichloromethane (DCM) medium from the kinetics and molecular mechanism aspects. Analysis...
Article
Full-text available
Green leaf volatile (GLV) organic compounds, released from vegetation, act as plants’ multifunctional weapon and are known to be a source of secondary organic aerosols (SOAs). In the present study, the mechanism of oxidation reaction of methyl salicylate (MeSa), a known GLV, by OH radical has been investigated by means of density functional theory...
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Full-text available
The kinetic and electron density flows are studied theoretically for the gas phase pyrolysis of cubane via its cage opening to reach bicyclooctatriene and then thermal rearrangement of bicyclooctatriene to produce [8]annulene which is the experimentally observed major product. The observed kinetic data at the MN15-L/maug-cc-pVTZ level of theory wer...
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Master equation (ME) with Lennard-Jones potential utilized to simulate the collision between CH3OH and HO2 radical in the presence of bath gas. The reaction mechanism explored through the lowest doublet potential energy surface at CCSD(T)/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ level of theory that is barrierless and forms shallow energized intermediate at...
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Hydrogenated Nanocrystalline Silicon (nc-Si:H) thin films using SiH4/H2 mixture by glow discharged decomposition were investigated on c-Si and glass substrates. The effects of substrate temperature on the Structural, Optical and Electrical properties of the films were investigated by X-ray diffraction, Raman scattering, FT/IR, Optical transmission...
Article
Titanium dioxide nanocrystals were employed, for the first time, for the sorption of Hg(II) ions from aqueous solutions. The effects of varying parameters such as pH, temperature, initial metal concentration, and contact time on the adsorption process were examined. Adsorption equilibrium was established in 420min and the maximum adsorption of Hg(I...
Article
Adsorption of NH 3 on external surface of C 30B 15N 15 heterofullerene is investigated using DFT. Attachment of ammonia at three sites on C 30B 15N 15 heterofullerenes is compared with the bare C 30B 15N 15 model optimized at B3LYP/6-31G* level of theory using Gaussian 03. The high surface binding energies indicates that ammonia undergoes chemical...
Article
In the framework of the density functional theory (DFT) calculations, we present a first time investigation of the properties of four kinds of configurations of carbon nanobuds (CNBs) in which a perfect or defective C60 molecule attaches covalently on the surface of an armchair single-walled carbon nanotube (SWCNT). Chemical shielding (CS) paramete...
Article
Geometrical structure, nuclear magnetic resonance (NMR) chemical shielding tensors, and chemical shifts of silicon and carbon nuclei are investigated for two finite size zigzag and armchair single-walled silicon carbide nanotubes (SiCNTs). Geometrical structures of SiCNTs, Si-C bond lengths and bond angles of Si and C vertices indicate that bond le...
Article
The geometrical structure, the nuclear magnetic resonance (NMR) parameters and natural population analysis (NPA) of the H-capped (raw) and Li-capped armchair single-walled gallium nitride nanotubes (GaNNTs) are computed and reported for the first time. Our results show that the variation of isotropic chemical shielding (ICS) parameters at the sites...
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Full-text available
The geometrical structure and nuclear magnetic resonance (NMR) parameters of the pristine as well as carbon, silicon and germanium-doped (10,0) boron-nitride (BN) nanotubes have been studied using a DFT-B3LYP method for the first time. When either a Ge, C or Si atom is substituted for a single B or N in the BN nanotube, the dopant atom extends outw...
Article
The chemical shielding (CS) tensors of 15N, 27Al and 11B nuclei are calculated for the first time. The calculations were done on zigzag single-walled models of aluminum nitride–boron nitride (AlN–BN) and boron nitride–aluminum nitride (BN–AlN) nanotube (NT) junctions using B3LYP method and Gaussian 03 program. The computed CS tensors are converted...
Article
The chemical shielding (CS) tensors of Gallium-71 and nitrogen-15 are computed for the first time in order to investigate the influence of Mn-doping on the electronic properties of the (5, 5) Gallium nitride nanotube (GaNNT). A GaNNT consisting of 40Ga and 40N atoms and having a 1.2nm length was considered. One portal of the nanotube was capped by...
Article
Lead iodide nanoparticles are synthesized in reverse micelle solution of AOT/H2O/n-heptane. Optical absorption spectra and TEM analysis indicated the formation of crystalline particles with an average radius of 1.5 nm, which is less than the Bohr radius of the exciton (1.9 nm) in bulk PbI2. Using theoretical models and optical spectra of quantum co...
Article
Growth of gold nanorods is investigated in the presence of ascorbic acid in an aqueous mixed micelle solution of hexadecyltrimethyl ammonium bromide (CTAB) and tetraoctyl ammonium bromide (TOAB) through photochemical reduction of HAuCl4·3H2O using 300 nm Hg lamps. The role of the ascorbic acid concentration, [H2A], in the formation of gold nanorods...
Article
Growth of gold nanorods (AuNRs) by photochemical reduction of HAuCl4 in a micelle solution of hexadecyltrimethylammonium bromide (CTAB) and tetraoctylammonium bromide (TOAB) is studied. The effects of 300 and 254 nm UV light sources and their photon flux on the anisotropic growth of gold nanoparticles are investigated by controlling duration of irr...
Article
Mn-doped willemite (Zn2SiO4:Mn), which is a zinc silicate green phosphor, is synthesized in an aqueous medium at as low temperature as 250°C. Zn2SiO4:Mn samples showed acicular and spherical shaped particles ranging in size from ∼50 to 2400 nm. The microstructures of the nanocrystalline products were characterized by XRD, TEM, SEM, and light scatte...
Article
ICl chemisorbs onto Si(111)–7×7 by two mechanisms: dissociative chemisorption and abstractive chemisorption. Abstractive chemisorption, in which one halogen atom of ICl bonds to the silicon surface while the other is ejected into the gas phase, is the dominant chemisorption mechanism for ICl/Si(111)–7×7. Multiphoton ionization (205 nm MPI) spectros...
Article
The selectivity and activities of platinum (Pt) particles strongly depend on their sizes and shapes. A technique has been recently reported for controlling the shapes and sizes of Pt particles [1]. Pt particles were prepared by bubbling Ar gas through the solution of K 2 PtCl 4 , and the Pt ions were reduced by flowing H 2 gas through the solution....
Article
The electronic dynamics of gold nanocrystals, passivated by a monolayer of alkylthiol(ate) groups, were studied by transient spectroscopy after excitation with subpicosecond laser pulses. Three solution-phase gold samples with average particle size of 1.9, 2.6, and 3.2 nm with size distribution less than 10% were used. The photoexcitation in the in...
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Full-text available
The shapes and sizes of platinum nanoparticles were controlled by changes in the ratio of the concentration of the capping polymer material to the concentration of the platinum cations used in the reductive synthesis of colloidal particles in solution at room temperature. Tetrahedral, cubic, irregular-prismatic, icosahedral, and cubo-octahedral par...
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Full-text available
Cubic platinum nanoparticles (4-18 nm) have been synthesized for the first time in solution by the controlled reduction of K{sub 2}PtCl{sub 4} with hydrogen gas in the presence of sodium polyacrylate as a capping material. The nanoparticles are found to have fcc structures, similar to the bulk metal with (100) facets.
Article
Thesis (Ph. D.)--University of California, Los Angeles, 1996. Vita. Includes bibliographical references.
Article
The evaporative channels for the unimolecular dissociation of metastable Ag(X)I(Y)+ (X = 5-25; Y = 0-4) clusters made by fast atom bombardment of silver foil in the presence of CH3I vapor are observed in the first field-free region of a double-focusing mass spectrometer. We found three dominant neutral evaPorative channels: Ag loss, Ag2 loss, and A...
Article
Full-text available
Geometrical structure, nuclear magnetic resonance (NMR) chemical shielding tensors, and chemical shifts of silicon and carbon nuclei are investigated for two finite size zigzag and armchair single-walled silicon carbide nanotubes (SiCNTs). Geometrical structures of SiCNTs, Si-C bonds and bond angles of Si and C vertices in both zigzag and armchair...

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