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Mehdi D. Esrafili

Mehdi D. Esrafili

D-Index & Metrics

Chemistry

D-Index
49
Citations
8567
World Ranking
14824
National Ranking
109

Overview

Mehdi D. Esrafili is affiliated with the University of Maragheh in Iran. Their research primarily engages with the fields of Materials Science and Engineering, with a significant volume of publications spanning these disciplines.

Their recent publications include studies on molecular dynamics simulations, photocatalysis, and gas capture materials. Notable papers are: "Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties" (2021, Journal of Molecular Graphics and Modelling), "Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations" (2021, Journal of Molecular Liquids), "Optical and photocatalytic characteristics of Al and Cu doped TiO2: Experimental assessments and DFT calculations" (2021, Journal of Physics and Chemistry of Solids), "Synthesis of novel and tunable Micro-Mesoporous carbon nitrides for Ultra-High CO2 and H2S capture" (2022, Chemical Engineering Journal), and "Defect engineering-induced porosity in graphene quantum dots embedded metal-organic frameworks for enhanced benzene and toluene adsorption" (2021, Journal of Hazardous Materials).

The scientist's body of work covers several main topics, including:

  • Catalytic Processes in Materials Science
  • Boron and Carbon Nanomaterials Research
  • Fullerene Chemistry and Applications
  • Graphene research and applications
  • Electrocatalysts for Energy Conversion
  • Advanced Photocatalysis Techniques
  • MXene and MAX Phase Materials

Esrafili's research delves into subfields such as Materials Chemistry, Electrical and Electronic Engineering, Organic Chemistry, Renewable Energy, Sustainability and the Environment, and Mechanical Engineering.

They publish frequently in a number of scientific journals, with multiple contributions in:

  • Journal of Molecular Graphics and Modelling
  • SSRN Electronic Journal
  • Chemical Physics Letters
  • RSC Advances
  • Journal of Molecular Liquids

Collaboration is a significant aspect of their research activities. Frequent co-authors include Parisasadat Mousavian, Jaber Jahanbin Sardroodi, Alimorad Rashidi, Masood S. Alivand, and Adnan Ali Khan.

Best Publications

  • New page to access pyridine derivatives: synthesis from N-propargylamines

    Esmail Vessally;Akram Hosseinian;Ladan Edjlali;Ahmadreza Bekhradnia

  • A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage

    Mehdi D. Esrafili;Roghaye Nurazar

  • Novel routes to quinoline derivatives from N-propargylamines

    Esmail Vessally;Ladan Edjlali;Akram Hosseinian;Ahmadreza Bekhradnia

  • Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study

    Mehdi D. Esrafili;Soheila Asadollahi

  • Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study

    Mehdi D. Esrafili;Bahram Nejadebrahimi

  • Characteristics and nature of halogen bonds in linear clusters of NCX (X=Cl, and Br): an ab initio, NBO and QTAIM study

    Mehdi D. Esrafili;Nasser L. Hadipour

  • A DFT study on electronic and optical properties of aspirin-functionalized B 12 N 12 fullerene-like nanocluster

    Esmail Vessally;Mehdi D. Esrafili;Roghaye Nurazar;Parisa Nematollahi

  • A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts

    Mehdi D. Esrafili;Parisa Nematollahi;Hadi Abdollahpour

  • A Comparative Study of CO Oxidation on Nitrogen‐ and Phosphorus‐Doped Graphene

    Mehdi D. Esrafili;Ramin Mohammad-Valipour;Seyed Morteza Mousavi-Khoshdel;Parisa Nematollahi

  • Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective.

    Mehdi D. Esrafili;Nafiseh Mohammadirad

  • Preparation and characterization of a new waste-derived mesoporous carbon structure for ultrahigh adsorption of benzene and toluene at ambient conditions.

    Neda Haj Mohammad Hossein Tehrani;Neda Haj Mohammad Hossein Tehrani;Masood S. Alivand;Alimorad Rashidi;Kobra Rahbar Shamskar

  • New route to 1,4-oxazepane and 1,4-diazepane derivatives: synthesis from N-propargylamines

    Esmail Vessally;Akram Hosseinian;Ladan Edjlali;Ahmadreza Bekhradnia

  • Methylamine adsorption and decomposition on B12N12 nanocage: A density functional theory study

    Mehdi D. Esrafili;Roghaye Nurazar

  • Hybrid sol-gel coatings based on silanes-amino acids for corrosion protection of AZ91 magnesium alloy: Electrochemical and DFT insights

    Habib Ashassi-Sorkhabi;Saleh Moradi-Alavian;Mehdi D. Esrafili;Amir Kazempour

  • Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis

    Mehdi D. Esrafili

  • Functional group effect of isoreticular metal–organic frameworks on heavy metal ion adsorption

    Leili Esrafili;Vahid Safarifard;Elham Tahmasebi;M. D. Esrafili

  • Cooperativity effects betweenσ-hole interactions: a theoretical evidence for mutual influence between chalcogen bond and halogen bond interactions in F2S···NCX···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH)

    Mehdi D. Esrafili;Mahshad Vakili

  • Nitrogen-doped (6, 0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors

    Mehdi D. Esrafili

  • Si-doped graphene: A promising metal-free catalyst for oxidation of SO 2

    Mehdi D. Esrafili;Nasibeh Saeidi;Parisa Nematollahi

  • Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties.

    Parisa Jahanbakhsh Bonab;Mehdi D. Esrafili;Alireza Rastkar Ebrahimzadeh;Jaber Jahanbin Sardroodi

  • A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in FArX⋯NCY complexes (X = Cl, Br and Y = H, F, Cl, Br, OH, NH2, CH3 and CN)

    Mehdi D. Esrafili;Babak Ahmadi

  • Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation

    Mehdi D. Esrafili;Roghaye Nurazar

Frequent Co-Authors

Esmail Vessally
Esmail Vessally Payame Noor University
Akram Hosseinian
Akram Hosseinian University of Tehran
Ali Ehsani
Ali Ehsani University of Qom
Alimorad Rashidi
Alimorad Rashidi Research Institute of Petroleum Industry
David van der Spoel
David van der Spoel Uppsala University
Ahmad Tavasoli
Ahmad Tavasoli University of Tehran
Ali Esrafili
Ali Esrafili Iran University of Medical Sciences
S. Mark Roe
S. Mark Roe University of Sussex
Alexander M. Kirillov
Alexander M. Kirillov Instituto Superior Técnico
Ibon Alkorta
Ibon Alkorta Spanish National Research Council

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