H. Tavakol

发表

A DFT study of inter- and intramolecular proton transfer in 2-selenobarbituric acid tautomers

H. Tavakol, Fariba Keshavarzipour, 2015, Structural Chemistry.

DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas

H. Tavakol, H. Farrokhpour, 2013, Journal of Molecular Modeling.

DFT and MP2 study of simple and water-assisted tautomerism in amidrazones

H. Tavakol, 2011 .

DFT study of tautomerism in azirine and related systems

H. Tavakol, 2010 .

Theoretical investigation of tautomerism in N-hydroxy amidines

H. Tavakol, S. Arshadi, 2009, Journal of molecular modeling.

Computational study of simple and water-assisted tautomerism of hydroxamic acids

H. Tavakol, 2009 .

The Substituent Effect on the Energy Profiles of Inter and Intramolecular Proton Transfers between Phosphine Oxide‐Phosphinous Acid Tautomers

H. Tavakol, Fariba Keshavarzipour, 2016 .

Tautomerism, dynamic properties and level crossing in 2-(pyridin-2-yl) furan-3-ol by density functional theory and natural bond orbital analysis

H. Tavakol, 2012 .

Kinetic and thermodynamic study of inter- and intramolecular proton transfer in N′-acetyl formohydrazide tautomers

H. Tavakol, 2011 .

Possibility of non-adiabatic level crossing by DFT study of tautomerism and potential energy surfaces in of 3-hydroxy-5-(pyrimidin-2-yl)-2H-pyrrol-2-one and its tautomer

H. Tavakol, H. Sabzyan, 2011 .

DFT study of N′-acetyl formohydrazide isomers

H. Tavakol, 2010 .

Computational study of simple and water-assisted tautomerism of 1,3-oxazine-4,6-diones and 1,3-thiazine-4,6-diones

H. Tavakol, H. Tavakol, 2010 .

Zinc cation supported on carrageenan magnetic nanoparticles: A novel, green and efficient catalytic system for one‐pot three‐component synthesis of quinoline derivatives

H. Tavakol, Fariba Keshavarzipour, 2017 .

A molecular dynamics investigation on the interaction properties of AzrC and its cofactor

H. Tavakol, M. Kay, F. Dehghanian, 2016, Journal of the Iranian Chemical Society.

Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase

H. Tavakol, M. Kay, F. Dehghanian, 2016, Journal of biomolecular structure & dynamics.

Low‐temperature preparation and photoelectrochemical properties of TiO2 nanotubes‐graphene‐CNT hybrid structure

H. Tavakol, M. Momeni, Baset Mohammadi, 2021, Environmental Progress & Sustainable Energy.

Oil removal from water using highly hydrophobic, ultralight carbon microspheres

H. Tavakol, P. Bakhshi, 2019, International Journal of Environmental Science and Technology.

Preparation of gold-decorated simple and sulfur-doped carbon spheres for desulfurization of fuel

H. Tavakol, W. Salvenmoser, Nedasadat Hasheminejad, 2020 .

Photocatalytic reduction of CO2 to CO by a dinuclear carbonyl polypyridyl rhenium(I) complex

H. Hadadzadeh, H. Tavakol, J. Shakeri, 2014 .

Chemoselective addition of organometallics to oxime ethers

A. Heydari, H. Tavakol, Saedeh Zakery, 2007 .

Polysulfone-highly uniform activated carbon sphere mixed-matrix membrane intended for efficient purification of dye wastewater

H. Fashandi, H. Tavakol, Meghmik Manoukian, 2019, Materials Research Express.

Synthesis and Computational Study of Phosphorus Ionic Liquids

H. Tavakol, Gita Gaimech, Shahryar Ghammamy, 2010 .

New aluminum‐based ionic liquids: Synthesis, characterization, and theoretical study

H. Tavakol, Shahryar Ghammamy, Gholamreza Rezaei Bebahani, 2009 .

A DFT study on the interaction of doped carbon nanotubes with H2S, SO2 and thiophene

H. Tavakol, Hamed Haghshenas, 2020, Quantum Reports.

Synthesis of multi-walled phosphorus and sulfur co-doped CNTs

H. Tavakol, F. Mohammadi, 2018, Fullerenes, Nanotubes and Carbon Nanostructures.

Gold-decorated sulfur-doped carbon nanotubes as electrocatalyst in hydrogen evolution reaction

H. Tavakol, M. Zhiani, Fereshteh Shareifyan-ghahfarokhi, 2020, Gold Bulletin.

DFT Study of the effects of counter ions on bonding, molecular and spectral properties of pentaflourophenyl xenonium diflouride cation

H. Tavakol, N. Khedri, 2015, Journal of Chemical Sciences.

New mixed ligand palladium(II) complexes based on the antiepileptic drug sodium valproate and bioactive nitrogen-donor ligands: synthesis, structural characterization, binding interactions with DNA and BSA, in vitro cytotoxicity studies and DFT calculations.

H. Tavakol, L. Tabrizi, Hossein Chiniforoshan, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X = F, Cl, Br, and I)

H. Tavakol, Akram Mollaei-Renani, 2014, Structural Chemistry.

Regioselective and solvent-free arylation of β-nitrostyrenes with mono- and dialkyl anilines

H. Tavakol, M. Ranjbari, Meghmik Manoukian, 2020, Research on Chemical Intermediates.

The synthesis of coumarin derivatives using choline chloride/zinc chloride as a deep eutectic solvent

H. Tavakol, Fariba Keshavarzipour, 2015, Journal of the Iranian Chemical Society.

Mechanistic details for the reaction of methyl acrylate radical anion: a DFT study

H. Tavakol, M. Ranjbari, Mohammad Taqi Jafari-Chermahini, 2019, Reaction Kinetics, Mechanisms and Catalysis.

Synthesis Of di- and tri-substituted thiourea derivatives in water using choline chloride–urea catalyst

H. Tavakol, A. Mahmoudi, M. Ranjbari, 2018, Journal of Sulfur Chemistry.

Sulfur doped carbon porous as an efficient catalyst for sustainable energy processes

H. Tavakol, F. Hassani, 2019, Environmental Progress & Sustainable Energy.

Theoretical study of the possible mechanisms for the synthesis of dialkyl thiourea from dithiocarbamate

H. Tavakol, M. Ranjbari, 2018 .

Synthesis, structural and theoretical studies of Pd(II) complexes containing an orthometallated C,C-chelating phosphorus ylide

H. A. Rudbari, M. Salimian, H. Tavakol, 2013 .

Removing Cd2+ from water and wastewater by blowy sand; the effects of total hardness and pH

H. Tavakol, Shayan Shamohamadi, Mohammad Bustanian, 2013 .

Preparation of choline chloride–urea deep eutectic solvent-modified magnetic nanoparticles for synthesis of various 2-amino-4H-pyran derivatives in water solution

H. Tavakol, Fariba Keshavarzipour, 2017 .

The synthesis of sulfur-doped carbon nanofibers using chemical vapor deposition on the nickel-ferrite catalyst and the gold decoration of the product for morphine sensing

H. Tavakol, W. Salvenmoser, Sina Salimpour, 2020, SN Applied Sciences.

DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers

H. Tavakol, 2012 .

Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination

H. Tavakol, F. Hashemi, M. Molavian, 2017, Structural Chemistry.

Structural and theoretical studies of mono and di-insertion of symmetric alkynes into the Pd–C σ bond of cyclopalladated secondary ( tert -butyl and ethyl) benzylamines

H. Tavakol, K. Karami, C. Rizzoli, 2014 .

Antiproliferative activity of morpholine-based compounds on MCF-7 breast cancer, colon carcinoma C26, and normal fibroblast NIH-3T3 cell lines and study of their binding affinity to calf thymus-DNA and bovine serum albumin

H. Tavakol, D. Zargarian, A. Momtazi-Borojeni, 2018, Journal of biomolecular structure & dynamics.

Conversion of β‐Nitrostyrenes to Naphthofurans via a Cascade Reaction with α‐ and β‐Naphthols

H. Tavakol, B. Abtahi, Bahareh Abtahi, 2020 .

Choline chloride‐urea deep eutectic solvent as an efficient media for the synthesis of propargylamines via organocuprate intermediate

H. Tavakol, B. Abtahi, Bahareh Abtahi, 2020 .

Palladium complexes with 3-phenylpropylamine ligands: synthesis, structures, theoretical studies and application in the aerobic oxidation of alcohols as heterogeneous catalysts

H. Tavakol, M. Dušek, K. Karami, 2015 .

DFT study on the mechanistic details of the hydrolysis of dicyan using acetaldehyde as the first organocatalyst

H. Tavakol, A. Mahmoudi, M. Ranjbari, 2019, Computational and Theoretical Chemistry.

Synthesis of highly uniform sulfur-doped carbon sphere using CVD method and its application for cationic dye removal in comparison with undoped product

H. Fashandi, H. Tavakol, Meghmik Manoukian, 2018, Journal of Environmental Chemical Engineering.

Sulfur–doped Graphene as an Efficient Metal–free Carbocatalyst for the Synthesis of 1,5–Benzodiazepines Derivatives

H. Tavakol, W. Salvenmoser, Mohammad Taqi Jafari-Chermahini, 2020 .

One-pot synthesis of N-trimethylsilyloxy-α-amino phosphonates from aldehydes using lithium perchlorate/diethyl ether as a catalyst

A. Heydari, H. Tavakol, M. Zarei, 2001 .

Synthesis of 14H-dibenzo xanthene derivatives using choline chloride/tin(II) chloride deep eutectic solvent and Fe3O4/ƛ-carrageenan/Zn(II)

H. Tavakol, D. Shahabi, 2016, Journal of the Iranian Chemical Society.

Synthesis of 14H-dibenzoxanthenes in green media using Sn(II)/nano silica as an efficient catalyst

H. Tavakol, Mahdieh Firouzi, 2022, Frontiers in Chemistry.

Synthesis, FT-IR, NMR and DFT analysis of a new salophen based on diaminophenazine moiety

A. Abdolmaleki, H. Tavakol, M. Molavian, 2014 .

Synthesis of α-cyano hydroxylamines via three-component reactions and its computational mechanistic study

H. Tavakol, M. Ranjbari, 2019, Reaction Kinetics, Mechanisms and Catalysis.

One-Pot Synthesis of N-Trimethylsilyloxy-α-amino Phosphonates from Aldehydes Using Lithium Perchlorate/Diethyl Ether as a Catalyst.

A. Heydari, H. Tavakol, M. Zarei, 2001 .

CuI‐catalyzed, one‐pot synthesis of 3‐aminobenzofurans in deep eutectic solvents

H. Tavakol, B. Abtahi, Bahareh Abtahi, 2021, Applied Organometallic Chemistry.

Immobilized Gelatin-λ-Carrageenan on Magnetite Nanoparticles as an Efficient Organocatalyst for Enantioselective Biginelli Reaction

H. Tavakol, Mohammad Taqi Jafari-Chermahini, M. T. Jafari-Chermahini, 2019, ChemistrySelect.

Deep Eutectic Solvent as a Recyclable Catalyst for Three-Component Synthesis of β-Amino Carbonyls

H. Tavakol, Fariba Keshavarzipour, 2015, Catalysis Letters.

Nitrogen-modified graphene as a metal-free carbocatalyst for the solvent-free oxidative homo- and heterocoupling of amines

H. Tavakol, A. Ganbari, 2021, Journal of the Iranian Chemical Society.

A General One-Pot, Three-Component Mono N-Alkylation of Amines and Amine Derivatives in Lithium Perchlorate/Diethyl Ether Solution

A. Heydari, H. Tavakol, Jamshid Azarnia, 2005 .

One-Pot Synthesis of α-Substituted Hydroxylamine Derivatives from Aldehydes Using Lithium Perchlorate/Diethyl Ether as a Catalyst

A. Heydari, M. Mehrdad, H. Tavakol, 2003 .

One-pot synthesis of quinoline derivatives using choline chloride/tin (II) chloride deep eutectic solvent as a green catalyst

H. Tavakol, D. Shahabi, 2016 .

D F T S t u d y o f K i n e t i c a n d T h e r m o d y n a m i c Parameters of Tautomerism in 4 −acyl Pyrazolone

H. Mohammadi, H. Tavakol, S. Aslanzadeh, 2013 .

Pyrazinamide drug interacting with Co(III) and Zn(II) metal ions based on 2,2′-bipyridine and 1,10-phenanthroline ligands: Synthesis, studies and crystal structure, DFT calculations and antibacterial assays

H. Görls, M. Sabzalian, G. Mohammadnezhad, 2015 .

Phosphorous‐modified Porous Carbon Supported Nickel Nanoparticles as a Catalyst for the Reduction of Nitroaromatics in Water

H. Tavakol, B. Abedi, 2022, ChemistrySelect.

One-pot, three-component synthesis of secondary amines and trisubstituted hydrazines from ketones

H. Tavakol, Saedeh Zakery, H. Tavakol, 2006 .

Synthesis of Ag/CoFe2O4 magnetic aerogel for catalytic reduction of nitroaromatics

H. Tavakol, F. Sadegh, 2022, Results in Chemistry.

Barrierless inter and intramolecular proton transfer; a DFT study of tautomerism in microsolvated and protonated systems.

H. Tavakol, 2013, The journal of physical chemistry. A.

Adsorption of CO2 on sodium iodide (NaI)n (n ≤ 10) clusters: A density functional theory investigation

H. Tavakol, Mohammad Taqi Jafari-Chermahini, 2018, Computational and Theoretical Chemistry.

Synthesis, spectral characterization and theoretical investigation of some new mercury four coordinated complexes

H. Tavakol, M. Montazerozohori, S. Joohari, 2014 .

Synthesis and Characterization of Two New Fluoroplumbate(II) Complexes: Tetrabutylammonium Fluorodihaloplumbate, (But) 4 N[PbX 2 F] (X = Cl, I)

H. Tavakol, L. Saghatforoush, S. Ghammamy, 2008 .

Synthesis of Si‐Doped CNT and Its Catalytic Ability in Hydrogen Evolution Reaction

H. Tavakol, P. Bakhshi, 2019, ChemistrySelect.

Catalyst-Free Synthesis of Benzofuran Derivatives from Cascade Reactions between Nitroepoxides and Salicylaldehydes.

H. Tavakol, M. Ranjbari, 2021, Journal of Organic Chemistry.

One‐Pot Synthesis of Hantzsch 1,4‐Dihydropyridines by a Series of Iron Oxide Nanoparticles: Putative Synthetic TRPV6 Calcium Channel Blockers

H. Tavakol, Mohammad Taqi Jafari-Chermahini, 2021 .

DFT, NBO and molecular docking studies of the adsorption of fluoxetine into and on the surface of simple and sulfur-doped carbon nanotubes

H. Tavakol, D. Shahabi, 2017 .

A simple synthesis of sulfur-doped graphene using sulfur powder by chemical vapor deposition

H. Tavakol, Fariba Keshavarzipour, A. Javaheri, 2016 .

Investigation of structure, vibrational and NMR spectra of oxycodone and naltrexone: a combined experimental and theoretical study.

A. Heydari, H. Tavakol, S. Taheri, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Electrochemical co-deposition of cobalt and graphene, produced from recycled polypropylene, on TiO2 nanotube as a new catalyst for photoelectrochemical water splitting

H. Tavakol, M. Momeni, Mahnaz Darrudi, 2022, International Journal of Hydrogen Energy.

Synthesis of phosphorus doped carbon nanotubes using chemical vapor deposition

H. Tavakol, F. Mohammadi, 2018 .

Eco-Friendly Synthesis of a Noble Trimetallic Magnetic Aerogel, Ag/Cofe2o4, and Employing it as a Catalyst in the Reduction of Nitroaromatics

H. Tavakol, F. Sadegh, 2022, SSRN Electronic Journal.

DFT, QTAIM, and NBO Study of Adsorption of Rare Gases into and on the Surface of Sulfur-Doped, Single-Wall Carbon Nanotubes

H. Tavakol, D. Shahabi, 2015 .

A sulfur doped carbon nanotube as a potential catalyst for the oxygen reduction reaction

H. Tavakol, Fariba Keshavarzipour, 2016 .

Synergism effect of first row transition metals in experimental and theoretical activity of NiM/rGO alloys at hydrogen evolution reaction in alkaline electrolyzer

S. Kamali, H. Tavakol, M. Zhiani, 2020 .

Syntheses, studies and crystal structure of new coordination polymers of mercury (II) with phenylcyanamide derivative ligands

M. Sabzalian, B. Notash, H. Tavakol, 2014 .

Study of noncovalent interactions of end-caped sulfur-doped carbon nanotubes using DFT, QTAIM, NBO and NCI calculations

H. Tavakol, Kayvan Saadat, 2016, Structural Chemistry.

Using ONIOM calculations to investigate the abilities of simple and nitrogen, boron, sulfur‐doped carbon nanotubes in sensing of carbon monoxide

H. Tavakol, D. Shahabi, F. Hassani, 2020 .

The theoretical study of electron-induced trimerization of acrylic acid anion radical in the gas phase

H. Tavakol, Parvaneh Shafieyoon, 2023, Research on Chemical Intermediates.

Theoretical calculation of simple and doped CNTs with the potential adsorption of various ions for water desalination technologies

H. Tavakol, Fariba Keshavarzipour, D. Shahabi, 2019, Structural Chemistry.

A DFT study on the catalytic ability of aluminum doped graphene for the initial steps of the conversion of methanol to gasoline

H. Tavakol, D. Shahabi, 2018 .

Selective gas sorption and electrochemical properties of a dicyanamide coordination polymer: Insight from experimental and theoretical study

B. Rezaei, H. Tavakol, P. McArdle, 2014 .

Synthesis of sulfur-doped carbon nanotubes from sulfur powder using chemical vapor deposition

H. Tavakol, F. Hassani, 2018, Fullerenes, Nanotubes and Carbon Nanostructures.

Free energy relationships via tautomerism in para-acetophenone derivatives

H. Tavakol, 2011 .

A theoretical study of stabilities, reactivities and bonding properties of XKrOH (X = F, Cl, Br and I) as potential new krypton compounds using coupled cluster, MP2 and DFT calculations

H. Tavakol, Akram Mollaei-Renani, F. Hassani, 2014 .

Employing nano-SnFe_2O_4 in the synthesis of arylbenzimidazoles, the computational study of the reaction mechanism, and examining the products as putative human transmembrane protein activators

H. Tavakol, M. T. Jafari-Chermahini, 2023, Research on Chemical Intermediates.

Adsorption of molecular iodine on the surface of sulfur-doped carbon nanotubes: theoretical study on their interactions, sensor properties, and other applications

H. Tavakol, F. Hassani, 2015, Structural Chemistry.

Study of binding energies using DFT methods, vibrational frequencies and solvent effects in the interaction of silver ions with uracil tautomers

H. Tavakol, 2017 .

An exceptional functionalization of doped fullerene observed via theoretical studies on the interactions of sulfur-doped fullerenes with halogens and halides

H. Tavakol, Kayvan Saadat, 2015 .

Computational study of dynamic motions and possibility of crossing between surfaces in 3-hydroxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-one

H. Tavakol, 2011 .

Synthesis and characterization of two new halo complexes of iodine: (C4H9)4N[I2Br]− and (C4H9)4N[I2Cl]− and theoretical calculations of their structures

H. Tavakol, S. Ghammamy, K. Mehrani, 2009 .

DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH3OH, CH3SH, H2O, and H2S

H. Tavakol, Akram Mollaei-Renani, 2014, Structural Chemistry.

MP2, DFT, and IQA study of substituent effect on the structure, stability, and bonding properties of CX_2 singlet and triplet carbenes and related carbenoids

H. Tavakol, K. Eskandari, Zahrasadat Emami-Meibodi, 2023, Research on Chemical Intermediates.

Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase

H. Tavakol, M. Kay, F. Dehghanian, 2016, Journal of biomolecular structure & dynamics.