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Mehdi D. Esrafili
Mehdi D. Esrafili
Full Professor of Theoretical/Computational Chemistry, University of Maragheh
Zweryfikowany adres z maragheh.ac.ir - Strona główna
Tytuł
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Graphene and anticorrosive properties
K Kakaei, MD Esrafili, A Ehsani
Interface science and technology 27, 303-337, 2019
1212019
New page to access pyridine derivatives: synthesis from N-propargylamines
E Vessally, A Hosseinian, L Edjlali, A Bekhradnia, MD Esrafili
RSC advances 6 (75), 71662-71675, 2016
1062016
A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster
E Vessally, MD Esrafili, R Nurazar, P Nematollahi, A Bekhradnia
Structural Chemistry 28, 735-748, 2017
852017
A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage
MD Esrafili, R Nurazar
Superlattices and Microstructures 67, 54-60, 2014
852014
Novel routes to quinoline derivatives from N-propargylamines
E Vessally, L Edjlali, A Hosseinian, A Bekhradnia, MD Esrafili
RSC advances 6 (55), 49730-49746, 2016
832016
Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study
MD Esrafili, S Asadollahi
Applied Surface Science 463, 526-534, 2019
812019
Hybrid sol-gel coatings based on silanes-amino acids for corrosion protection of AZ91 magnesium alloy: Electrochemical and DFT insights
H Ashassi-Sorkhabi, S Moradi-Alavian, MD Esrafili, A Kazempour
Progress in Organic Coatings 131, 191-202, 2019
752019
A Comparative Study of CO Oxidation on Nitrogen‐and Phosphorus‐Doped Graphene
MD Esrafili, R Mohammad‐Valipour, SM Mousavi‐Khoshdel, ...
ChemPhysChem 16 (17), 3719-3727, 2015
752015
Characteristics and nature of halogen bonds in linear clusters of NCX (X= Cl, and Br): an ab initio, NBO and QTAIM study
MD Esrafili, NL Hadipour
Molecular Physics 109 (20), 2451-2460, 2011
742011
A comparative DFT study on the CO oxidation reaction over Al-and Ge-embedded graphene as efficient metal-free catalysts
MD Esrafili, P Nematollahi, H Abdollahpour
Applied Surface Science 378, 418-425, 2016
722016
Functional group effect of isoreticular metal–organic frameworks on heavy metal ion adsorption
L Esrafili, V Safarifard, E Tahmasebi, MD Esrafili, A Morsali
New Journal of Chemistry 42 (11), 8864-8873, 2018
712018
Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis
MD Esrafili
Journal of molecular modeling 18, 5005-5016, 2012
712012
Insights into the strength and nature of carbene··· halogen bond interactions: a theoretical perspective
MD Esrafili, N Mohammadirad
Journal of molecular modeling 19, 2559-2566, 2013
702013
Methylamine adsorption and decomposition on B12N12 nanocage: A density functional theory study
MD Esrafili, R Nurazar
Surface science 626, 44-48, 2014
692014
Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study
MD Esrafili, B Nejadebrahimi
Applied Surface Science 475, 363-371, 2019
682019
Nitrogen-doped (6, 0) carbon nanotubes: a comparative DFT study based on surface reactivity descriptors
MD Esrafili
Computational and Theoretical Chemistry 1015, 1-7, 2013
672013
Introduction to catalysis
K Kakaei, MD Esrafili, A Ehsani
Interface science and technology 27, 1-21, 2019
652019
Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation
MD Esrafili, R Nurazar
Computational materials science 92, 172-177, 2014
642014
Preparation and characterization of a new waste-derived mesoporous carbon structure for ultrahigh adsorption of benzene and toluene at ambient conditions
NHMH Tehrani, MS Alivand, A Rashidi, KR Shamskar, M Samipoorgiri, ...
Journal of hazardous materials 384, 121317, 2020
632020
New route to 1, 4-oxazepane and 1, 4-diazepane derivatives: synthesis from N-propargylamines
E Vessally, A Hosseinian, L Edjlali, A Bekhradnia, MD Esrafili
RSC advances 6 (102), 99781-99793, 2016
622016
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