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  1. Article

    Open Access

    Palladium doped PDA-coated hercynite as a highly efficient catalyst for mild hydrogenation of nitroareness

    Hercynite magnetic nanoparticles were produced through the co-precipitation of ferrous and aluminum cations. The surface of hercynite was respectively coated with silica, 2,4,6-trichloro-1,3,5-triazine, and 1H-py...

    Somaye Beheshti, Alireza Motavalizadehkakhky, Rahele Zhiani… in Scientific Reports (2024)

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  2. No Access

    Article

    Zinc Oxide/Graphene Oxide as a Robust Active Catalyst for Direct Oxidative Synthesis of Nitriles from Alcohols in Water

    In this work, without using any linker or chemical modification of graphene oxide, a zinc oxide immobilized graphene oxide-based catalyst was used for the direct aerobic oxidative conversion of alcohols to the...

    Iraj Sarvi, Ehsan Zahedi in Catalysis Letters (2022)

  3. No Access

    Article

    Towards Skill Transfer via Learning-Based Guidance in Human-Robot Interaction: An Application to Orthopaedic Surgical Drilling Skill

    This paper presents a machine learning-based guidance (LbG) approach for kinesthetic human-robot interaction (HRI) that can be used in virtual training simulations. Demonstrated positional and force skills are...

    Ehsan Zahedi, Fariba Khosravian, Weiqi Wang… in Journal of Intelligent & Robotic Systems (2020)

  4. No Access

    Article

    Locating suitable sites for the construction of underground dams using the subsurface flow simulation (SWAT model) and analytical network process (ANP) (case study: Daroongar watershed, Iran)

    Underground dams are constructions that prevent the natural flow of ground water and create underground water resources. Although lateral-flow volume is one of the main criteria to locate an underground dam, t...

    Ali Talebi, Ehsan Zahedi, Marwan A. Hassan… in Sustainable Water Resources Management (2019)

  5. No Access

    Article

    Theoretical study on the elimination kinetics in the gas phase of allyl methyl compounds

    The thermal decomposition kinetics of allyl methyl amine, allyl methyl ether, and allyl methyl sulfide in the gas phase has been studied theoretically using the M06-2x/aug-cc-pVTZ quantum chemical approach. The o...

    Ahmad Reza Oliaey, Abolfazl Shiroudi… in Monatshefte für Chemie - Chemical Monthly (2018)

  6. No Access

    Article

    Kinetic and mechanistic insight into the formation of amphetamine using the Leuckart–Wallach reaction and interaction of the drug with GpC·CpG base-pair step of DNA: a DFT study

    The Leuckart–Wallach reductive amination reaction in clandestine amphetamine synthesis is the most popular, simple, rapid, and safe non-metal reduction route, in which its mechanism is not known with certainty...

    Hoda Ostovari, Ehsan Zahedi, Iraj Sarvi… in Monatshefte für Chemie - Chemical Monthly (2018)

  7. No Access

    Article

    Theoretical study on the mechanisms and kinetics of the β-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis

    The β-elimination kinetics of 2,2-dihaloethyltrihalosilanes in the gas phase has been studied computationally using density functional theory (DFT) along with the M06-2x exchange–correlation functional and the au...

    Ahmad Reza Oliaey, Abolfazl Shiroudi… in Reaction Kinetics, Mechanisms and Catalysis (2018)

  8. No Access

    Article

    First-principles investigation of the equation of state and elastic properties of perovskite-type SrW(O,N)3 under hydrostatic pressures up to 139 GPa

    Pressure dependence of the structural and elastic properties of perovskite-type cubic SrWO2.05N0.95 was studied using firstprinciples density functional theory (DFT) utilizing the plane wave pseudopotential and ...

    Ehsan Zahedi, Mirabbos Hojamberdiev in The European Physical Journal B (2017)

  9. No Access

    Article

    Understanding the kinetics and mechanism of thermal cheletropic elimination of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide using RRKM and ELF theories

    The cheletropic elimination process of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide (C4H6N2) has been studied computationally using density functional theory, along with the M06-2X/aug-cc-pVTZ level of t...

    Ehsan Zahedi, Majid Mozaffari, Farzaneh Shahsavar… in Research on Chemical Intermediates (2017)

  10. No Access

    Article

    Regioselectivity of 1,3-dipolar cycloadditions between aryl azides and an electron-deficient alkyne through DFT reactivity descriptors

    Conceptual density functional theory, including chemical hardness, electronic chemical potential, global and local electrophilicity index and Fukui functions, is used to predict reactivity and regioselectivity...

    Nazli Javani Dizaji, Azita Nouri, Ehsan Zahedi… in Research on Chemical Intermediates (2017)

  11. No Access

    Article

    Adsorption of carbon monoxide on boroxol-ring-doped zigzag boron nitride nanotube: Electronic study via DFT

    Previous works have already demonstrated that reactivity and sensitivity of boron nitride nanotubes (BNNTs) toward gas molecules can be modified by impurity. In this work, three nitrogen atoms of BNNT ...

    Ehsan Zahedi, Maryam Yari, Hooman Bahmanpour in The European Physical Journal Plus (2016)

  12. No Access

    Article

    Transport properties of a single-molecular diode with one backbone, and two backbones in parallel: Frontier orbital analysis and NEGF-DFT study

    The conductance and electronic transport properties of a single-molecular diode with one backbone (1), and two backbones in parallel (2) have been investigated using frontier orbital analysis, and the NEGF formal...

    Ehsan Zahedi in The European Physical Journal Plus (2015)

  13. No Access

    Article

    Molecular Dynamics Simulation of Boron Nitride Nanotube as a Drug Carrier

    The molecular properties of encapsulation of anticancer drug mechlorethamine in the single-walled boron nitride nanotube (BNNT) were investigated using molecular dynamics simulation. Two systems have been cons...

    Elaheh Sedghamiz, Effat Jamalizadeh… in Arabian Journal for Science and Engineering (2014)

  14. No Access

    Article

    Mechanism and regioselectivity of 1,3-dipolar cycloaddition reactions of sulphur-centred dipoles with furan-2,3-dione: A theoretical study using DFT

    The mechanism and regioselectivity of 1,3-dipolar cycloaddition reactions of sulphur-centred 1,3-dipoles including thiocarbonyl S-imide (D1), thiocarbonyl S-oxide (D2) and thiocarbonyl S-sulphide (D3) with an ...

    SAEED REZA EMAMIAN, SAFA ALI-ASGARI, EHSAN ZAHEDI in Journal of Chemical Sciences (2014)

  15. No Access

    Article

    Influence of NO2 attachment on the nuclear magnetic shielding tensors of N and B nuclei in C30B15N15 heterofullerene: a DFT study

    Adsorption of nitrogen dioxide in three different configurations on the exterior surface of C30B15N15 is studied using density functional theory calculations. To this end, we optimized the structures of raw C30B1...

    Elahe Sedghamiz, Zahra Halfinezhad, Abolfazl Shiroudi… in Research on Chemical Intermediates (2013)

  16. No Access

    Article

    Theoretical study of proton transfer in ammonia–hydrogen halides in the presence of methanol

    In this work, the effect of solvent (methanol, CH3OH) molecules on proton transfer (PT) between ammonia and hydrogen halides was studied. We performed MP2 and B3LYP calculations on HX–NH3–(CH3OH) ...

    Abdolhakim Pangh, Ehsan Zahedi in Research on Chemical Intermediates (2013)

  17. No Access

    Article

    A computational investigation of carbon-doped beryllium monoxide nanotubes

    To investigate the influence of C-do** on the electrostatic structure properties in the frame work of density functional theory (DFT), we considered beryllium monoxide nanotubes (BeONTs), consisting of 60 Be...

    Ahmad Seif, Ehsan Zahedi, Goodarz M. Rozbahani in Central European Journal of Chemistry (2012)

  18. No Access

    Article

    Control aromaticity in the thermal decomposition of 2,5-dihydrofuran, 2,5-dihydrothiophene and 3-pyrroline: a kinetic and thermodynamic study via DFT

    A theoretical study of the thermal decomposition kinetics of 2,5-dihydrofuran (1), 2,5-dihydrothiophene (2), and 3-pyrroline (3) has been carried out at the B3LYP/6-31++G**, B3PW91/6-31++G** and MPW1PW91/6-31++G*...

    Abolfazl Shiroudi, Ehsan Zahedi, Reza Zabihi in Reaction Kinetics, Mechanisms and Catalysis (2011)

  19. No Access

    Article

    NBO and NICS analysis of the allylic rearrangements (the Cope and 3-aza-Cope rearrangements) of hexa-1,5-diene and N-vinylprop-2-en-1-amine: A DFT study

    In this work, ab initio density functional theory (DFT) calculations have been performed on the 3,3-sigmatropic rearrangements of hexa-1,5-diene (Cope) and N-vinylprop-2-en-1-amine (3-aza-Cope) in the gas phas...

    Ehsan Zahedi, Safa Ali-Asgari, Vahid Keley in Central European Journal of Chemistry (2010)