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Welcome to Professor A. Najafi Chermahini

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Office : Isfahan University of Technology-Department of Chemistry Email : anajafi@iut.ac.ir Phone : +98 313 391 3256 Fax : +98 313 391 3250 Web Site : Alireza Najafi Chermahini

Professor of Organic Chemistry

Research Fields : Green Chemistry

Biomass Conversions

Application of Heterogenous Catalysts in Organic Synthesis

Computaional Chemistry

Teaching

Recent Publications

Hydrogenation of Ethyl Levulinate to Gamma-Valerolactone with Formic Acid and a Palladium–Manganese Catalyst Immobilized on Dendritic Fibrous Nanosilica (DFNS)

Theoretical Spectroscopic Study of Normal Raman and Charge Transfer Surface-Enhanced Raman Scattering (SERS) Spectra of the Adsorbed l- and d-Cysteine on the Chiral Au34 and Ag4@Au30 Nanoclusters: Chirality Discrimination

The improvement of photocatalytic activity of BiVO4 modified with Co(OH)2 nanoflake arrays for photocatalytic and photo-electrocatalytic desulfurization

Starch valorization: Direct conversion of starch to hexyl levulinate over SO4/ZrO2-KIT5 composite

Oxidative desulfurization of real and model fuel using vanadium–chromium bimetallic catalysts supported on KIT-6

Production of alkyl levulinates as a versatile precursor by phosphomolybdate-impregnated g-C3N4 catalysts

Synthesis of Cu-doped TiO2 modified BiVO4 for photocatalytic oxidative desulfurization (PODS) of a model fuel

Direct production of hydrogen peroxide over bimetallic CoPd catalysts: Investigation of the effect of Co addition and calcination temperature

Surface modified mesoporous KIT-5: A catalytic approach to obtain butyl levulinate from starch

Toward cleaner fuels: synergistic effects of carbon-doped and morphology of mesoporous TiO2 on enhanced photocatalytic performance in desulfurization reaction

A DFT study on 2X- imidazole derivatives (X = OH, NH2, and SH) as corrosion inhibitors on Cu surfaces: Tautomerism effect

Fabrication of g-C3N4 decorated BiVO4 composites and their application in photoelectrocatalytic and electrocatalytic oxidative desulfurization of dibenzothiophene under visible light irradiation

Preparation of a novel BiVO4-Ni(Ⅱ)/g-C3N4 bifunctional photo electrocatalyst for oxidative and absorptive desulfurization of model fuel

Enhanced BiVO4 photocatalytic and photoelectrocatalytic oxidative desulfurization performance via electrodeposited copper oxide nanoparticles

DFT Study on Corrosion Inhibition by Tetrazole Derivatives: Investigation of the Substitution Effect

A novel photocatalytic and photoelectrocatalytic system for oxidative desulfurization of model fuel using BiVO4@ HKUST-1 composite in powder and deposited on fluorine-doped tin …

Production of γ-valerolactone over mesoporous CuO catalysts using formic acid as the hydrogen source

Boron nitride nanosheets supported highly homogeneous bimetallic AuPd alloy nanoparticles catalyst for hydrogen production from formic acid

Biomass conversion to alkyl levulinates using heteropoly acid carbon mesoporous composites

In situ hydrogenation of phenol using sodium formate in an aqueous medium on unmodified palladium catalysts supported on KIT-5: Investigation of calcination temperature effect

Organic-inorganic bi-functionalized hybrid KIT-5: A toolbox for catalytic dehydration of xylose to n-hexyl levulinate

Conversion of Levulinic Acid to n-Butyl Levulinate over Mesoporous Zirconium Phosphate Catalysts

Dehydration of carbohydrates into 5-hydroxymethylfurfural over vanadyl pyrophosphate catalysts

Fabricating boron nitride nanosheets from hexagonal BN in water solution by a combined sonication and thermal-assisted hydrolysis method

Photocatalytic oxidation of benzyl alcohol and the photoelectrochemical water splitting of visible light-activated TiO 2 nanostructures prepared by one-step titanium anodization

Application of vanadyl hydrogen phosphate/KIT-6 composites as a catalyst for dehydration of sucrose

Mono lacunary phosphomolybdate supported on mesoporous graphitic carbon nitride: an eco-friendly and efficient catalyst for oxidative desulfurization of the model and real fuels

Glycerol adsorption and mechanism of dehydration to acrolein over TiO2 surface: A density functional theory study

Surface modification of alumina with P 2 O 5 and its application in 2-octanol dehydration

A DFT study on production of hydrogen from biomass-derived formic acid catalyzed by Pt–TiO2

Direct production of hexyl levulinate as a potential fuel additive from glucose catalyzed by modified dendritic fibrous nanosilica

Reduction of para and ortho-nitrophenol with fixation of copper (II) complex on mesoporous silica KIT-5

Glycerol adsorption and mechanism of dehydration to acrolein over TiO2 surface: A density functional theory study

Direct conversion of xylose to butyl levulinate over mesoporous zirconium silicates with an integrated dehydration alcoholysis process

Surface modification of alumina with P 2 O 5 and its application in 2-octanol dehydration

Sulfonated CMK-3: an effective catalyst for the glucose conversion to butyl levulinate as the fuel additive

Synthesis of hexyl levulinate as a potential fuel additive from levulinic acid over a solid acid catalyst

Catalytic conversion of furfuryl alcohol to n-hexyl levulinate using modified dendritic fibrous nanosilica

The effect of the diameter of cyclic peptide nanotube on its chirality discrimination

Furfural oxidation to maleic acid with H2O2 by using vanadyl pyrophosphate and zirconium pyrophosphate supported on well-ordered mesoporous KIT-6

VOHPO4. 5H2O/KIT-6 composites: Preparation and their application in extractive and catalytic oxidation desulfurization of benzothiophene and dibenzothiphene

Lacunary phosphomolybdate PMo11 supported on mesoporous KIT-6 as catalyst for oxidative desulfurization of model diesel

Sulfonated triazine-based covalent organic polymer supported on mesoporous material: a new and robust material for the production of 5-hydroxymethylfurfural

KIT-6-anchored sulfonic acid groups as a heterogeneous solid acid catalyst for the synthesis of aryl tetrazoles

Fabrication and characterization of nanobiocomposite scaffold of zein/chitosan/nanohydroxyapatite prepared by freeze-drying method for bone tissue engineering

Dehydration of fructose and glucose to 5-hydroxymethylfurfural over Al-KCC-1 silica

Alumina-coated mesoporous silica SBA-15 as a solid catalyst for catalytic conversion of fructose into liquid biofuel candidate ethyl levulinate

Density functional theory study of carbazole dyes: Potential application of carbazole dyes in dye-sensitized solar cells

Theoretical study on the bridge comparison of TiO2 nanoparticle sensitizers based on phenoxazine in dye-sensitized solar cells

Esterification of the levulinic acid with n-butyl and isobutyl alcohols over aluminum-containing MCM-41

The effects of second electron acceptor group on the performance of tetrazole-based nanocrystalline TiO2 sensitizers in DSSCs

Green and selective oxidation of cyclohexane over vanadium pyrophosphate supported on mesoporous KIT-6

A DFT approach for simple and solvent assisted-proton movement: Biurea as a case of study

Comparing the ion affinity of two ionophores: Theoretical study of alkali earth metal ion-nano tubular cyclic peptide complexes

Production of 5-hydroxymethylfurfural from fructose using spherically fibrous KCC-1 silica catalyst

Theoretical study of microhydrated cyclo(L-pro)4-alkali cation complexes

96. The Catalytic Conversion of Fructose into 5-Hydroxymethylfurfural Over Acid-Functionalized KIT-6, an Ordered Mesoporous Silica

One-pot synthesis of ethyl-3-aryl-2-(1H-tetrazol-5-yl)acrylates and 3-(1H-tetrazol-5-yl) coumarins via tandem [2+3] dipolar cycloaddition reaction-Knoevenagel condensation

The effect of deformation and intermolecular interaction on the absorption spectrum of 5-aminotetrazole and hydrazine: A computational molecular spectroscopy study on hydrazinium 5-aminotetrazolate

A DFT approach for simple and solvent assisted-proton movement: Biurea as a case of study

Amino-functionalized mesoporous silica as solid base catalyst for regioselective aza-Michael reaction of aryl tetrazoles

Silver nanoparticles with 4,4′-dicyanamidobiphenyl Ligand: Synthesis, photoluminescent and electroluminescent properties and DFT calculations

New Tetrazole-Based Organic Dyes for Dye-Sensitized Solar Cells

Fabrication and characterization of POM/ZrO2/silk fibroin composites scaffold,

A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

Catalytic conversion of glucose to 5-hydroxymethylfurfural (HMF) using nano-POM/nano-ZrO2/nano-g-Al2O3

Selective complexation of s-block cations and nanotubular silk type cyclopeptides: A DFT study, Abbas Teimouri, Batoul Najari, Alireza Najafi Chermahini, Hossein Farrokhpour, J. Chinese Chemical Society, 2015,

Novel organic dyes with anchoring group of barbituric/thiobarbituric acid and their application in dye-sensitized solar cells,

Tautomerism and mechanism of intramolecularproton transfer both in the gas phase and micro-hydrated solvent: Biuret as a case study,

Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study

A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes

Protein-ligand interaction study of signal transducer smoothened protein with different drugs: Molecular docking and QM/MM calculations,

Nano-composite of Silk fibroin-Chitosan/Nano ZrO2 for tissue engineering applications: Fabrication and morphology,

Synthesis and characterization of Chitosan/montmorillonite/ZrO2 nanocomposite and its application as adsorbent for removal of fluoride,

Synthesis and characterization of organic dyes bearing new electron-withdrawing group for dye-2 sensitized solar cells

Preparation, characterization, degradation and biocompatibility of different silk fibroin based composite scaffolds prepared by freeze-drying method for tissue engineering application,

Dissociation, absorption and ionization of some important sulfur oxoanions (S2O n 2-n= 2, 3, 4, 6, 7 and 8),

A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

Fluorine substituent effect on the adsorption of acetic acid derivatives (CH3-n FnCO2H) on Anatase TiO2 (100) and (101) surfaces

Application of functionalized mesoporous silica catalyst for the synthesis of tetrazoles

A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

62. Theoretical study on structure, conformation, stability and electronic transition of C4 and C5 anions of ascorbic acid stereoisomers

61. Fabrication and characterization of silk/forsterite composites for tissue engineering applications

59. Theoretical studies on proton transfer reaction of 3(5)-substituted pyrazoles

58. Selective complexation of alkali metal ions and nanotubular cyclopeptides A DFT study

Synthesis of triazenes by using aryl diazonium silica sulfates under mild conditions

Anti-inflammatory drugs interacting with Zn(II) metal ion based on thiocyanate and azide ligands: Synthesis, spectroscopic studies, DFT calculations and antibacterial assays

The green synthesis of new azo dyes derived from salicylic acid derivatives catalyzed via Baker’s yeast and solid acid catalysis,

Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles,

An efficient and one-pot synthesis of benzimidazoles, benzoxazoles, benzothiazoles and quinoxalines catalyzed via nano-solid acid catalysts J. Mol. Cat. A Chem.

Application of modified clays in diazotization and azo coupling reactions in water

Synthesis, Crystal Structure and Conformational Studies of Schiff-Base Compound 2-{[4-(Phenyldiazenyl)Phenyl] Iminomethyl}-5-Bromophenol

Theoretical Studies on Tautomerism of Imidazole-2-selenone

Relation between the substituent effect and aromaticity in imidazole derivatives: A comparative study

Investigation into the regioisomeric composition of some tetrazolopyrimido[4,5- E] [1,3,4] thiadiazines: 1H-NMR studies

A simple and efficient one-pot three-component synthesis of propargylamines using Bismuth (III) chloride

Stereoselective (exo-specific) synthesis, dynamic 1H NMR and quantum chemical conformational and configurational analysis of norbornene-aziridine-E-imidoyl system

Theoretical Studies of Hydrogen Bond Interactions in 4-Substituted Benzoic Acids Dimers

MP2, DFT and ab initio calculations on thioxanthone

Studies on tautomerism in the triazoline dione

Zeolite and sulfated zirconia as catalysts for the synthesis of 5-substituted 1H-tetrazoles via [2+3] cycloaddition of nitriles and sodium azide

Synthesis of mono and bis-4-methylpiperidiniummethyl-urea as corrosion inhibitors for steel in acidic media

Theoretical studies on tautomerism of tetrazole 5-thion,

Simple and Efficient Synthesis of 5-Substituted 1-H-Tetrazoles Using Metal-Modified Clay Catalysts

Linear free energy relationship for the anomeric effect: MP2, DFT and ab initio study of 2-substituted-1,4-dioxanes,

An efficient and one-pot synthesis of 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazoles catalyzed via solid acid nano-catalyst,

Synthesis, characterization, crystal structure, and theoretical studies on Schiff-base compound 6-[(5-Bromopyridin-2-yl)iminomethyl] phenol,

Ab initio and DFT studies of hydrogen bond interactions in difluoroacetic acid dimer,

Theoretical studies on tautomerism of triazole derivatives in the gas phase and solution 0

Theoretical Studies of Hydrogen Bond Interactions in Fluoroacetic Acid Dimer

Clay-Catalyzed Synthesis of 5-Substituent 1-H-Tetrazoles

Experimental, CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes

Rapid and efficient diazotization and diazo coupling reactions on silica sulfuric acid under solvent-free conditions

Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2'-en-2'-amino-N-azatricyclo [3.2.1.02,4] octane

Synthesis, spectroscopic characterization and DFT calculations on [4-(Sulfonylazide)phenyl]-1-azide

Vibrational spectra and assignments using ab initio and density functional theory analysis on the structure of Biotin Mohammad Emami

DFT, Ab initio and FT-IR Studies of the Structure of Sulfonamide Triazenes

Theoretical studies on tautomerism of dihydropyrimidine tautomers

DFT and Ab initio Study of Structure of Dyes Derived from 2-Hydroxy and 2,4-Dihydroxy benzoic acids

Asymmetric synthesis with BINOL-Imidoyl Azides

Relation between the substituent effect and aromaticity in tetrazoles, protonated tetrazoles and tetrazolate derivatives

Green and efficient diazotizationand diazocoupling reactions on Clays

Environmentally friendly efficient synthesis and mechanism of triazenes derived from cyclic amines on clays, HZSM-5 and sulfated zirconia .

Theoretical studies on tautomerism in tetrazole derivatives by polarisable continuum method (PCM)

DFT and ab initio calculations of the vibrational frequencies and visible spectra of triazenes derived from cyclic amines

Diastreoselective formation of 18-membered ring BINOL-hydrogen phosphonate dimmers - Quasi covalent hydrogen bonds?

Ab initio and Semiempirical (AM1, PM3) Conformational and Configurational Analysis of N-2-(1,4-dioxane)

A new family of bis-tetrazole (BIZOL) BINOL-type ligands,

Aryloxy Tetrazoles with Axial Chirality: Synthesis and Partial Resolution of 5-(1-(2-Methoxynaphthalen-1-yl)naphthalene-2-yloxy)-1H-tetrazole,

Density Functional Theory Demonstration of Anomeric Effect and Structure: Conformational and Configurational Analysis of N-2-(1,4-dioxane)

Benzyltriphenylphosphonumborohydride (BTPPB) as a selective reducing agent for reduction for imines, enamines , and reductive amination of aldehydes

An efficient and novel method for the synthesis of arylsulfonamides and sulfonic acid esters under solvent-free conditions

Benzyltriphenylphosphonumtetrahydroborate (BTPPTB) as a selective reducing agent for reduction of aldehydes and ketones to the corresponding alcohols