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, , Saleh Moradi-Alavian, , , Mehdi D. Esrafili
(2022)
4-Ferrocenylbutyl-based corrosion inhibitors for mild steel in
acidic solution
MATERIALS CHEMISTRY AND PHYSICS: 293; 0—0
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Mehdi D. Esrafili, Farzad Arjomandi Rad
(2022)
CO oxidation mediated by Al-doped ZnO nanoclusters: A first-principles investigation
International Journal of Quantum Chemistry: Volume 122, Issue9; 1—12
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18 |
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Adnan Ali Khan, Mehdi D. Esrafili, , Rashid Ahmad, Iftikhar Ahmad
(2022)
Silicon-doped boron nitride graphyne-like sheet for catalytic N2O reduction: A DFT study
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 114; 0—0
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20 |
Abdolhakim Pangh, Mehdi D. Esrafili,
(2022)
A DFT investigation of CO and NO adsorption on Cu5Sc and Cu6Sc+ metallic clusters
Computational and Theoretical Chemistry: 1210; 0—0
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Mehdi D. Esrafili, Parisa Mousavian
(2021)
Efficient hydrogen storage on Al decorated C24N24: A DFT study
New Journal of Chemistry: 45; 21225—21230
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33 |
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Parisa Mousavian, Mehdi D. Esrafili,
(2021)
Activation of the methane C-H bond by Al- and Ga-doped graphenes: A DFT investigation
New Journal of Chemistry: 45; 19842—19851
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Adnan Ali Khan, Mehdi D. Esrafili, Rashid Ahmad, Iftikhar Ahmad
(2021)
Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation
POLYHEDRON: 210; 1154—1160
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Amir Farzaneh, mousa javidani, Mehdi D. Esrafili, Omer Mermer
(2021)
Optical and photocatalytic characteristics of Al and Cu doped TiO2: Experimental assessments and DFT calculations
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS: 161; 11040—0
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Mehdi D. Esrafili, Parisa Mousavian
(2021)
Ca coated B40 fullerene: a promising material for CO2 storage and separation
Chemical Physics Letters: 781; 200—208
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Mehdi D. Esrafili, Parisa Mousavian
(2021)
Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 108; 1086—1089
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Mehdi D. Esrafili, Parisa Mousavian
(2021)
Catalytic role of B atoms in CO oxidation on B-doped graphene
Chemical Physics Letters: 776; 1387—1391
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Zohal Safaei Mahmoudabadi, , Alimorad Rashidi, Mehdi D. Esrafili
(2021)
Catalytic activity of synthesized 2D MoS2/graphene nanohybrids for the hydrodesulfurization of SRLGO: experimental and DFT study
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH: 28; 5978—5990
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Mehdi D. Esrafili, Safa Heydari
(2019)
A promising and new single-atom catalyst for CO oxidation: Si-embedded MoS2 monolayer
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS: 135; 10912—10918
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Zeinab Hoseini Dastgerdi, Seyed Salar Meshkat, , Mehdi D. Esrafili
(2019)
Application of Novel Fe3O4–Polyaniline Nanocomposites in Asphaltene Adsorptive Removal: Equilibrium, Kinetic Study and DFT Calculations
Journal of Inorganic and Organometallic Polymers and Materials: 29; 1160—1170
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Ehsan Shakerzadeh, Hosein Hamadi, Mehdi D. Esrafili
(2019)
Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene
INORGANIC CHEMISTRY COMMUNICATIONS: 106; 190—196
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81 |
Adnan Ali Khan, Mehdi D. Esrafili, Aziz Ahmed, Emily Hull, Rashid Ahmad, Saeed Ullah Jan, Iftikhar Ahmad
(2019)
A computational study on the characteristics of open-shell
H-bonding interaction between carbamic acid (NH 2 COOH) and HO 2 ,
HOS or HSO radicals
JOURNAL OF MOLECULAR MODELING: 25; 189—201
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82 |
Mehdi D. Esrafili, Parisa Mousavian, Fariba Mohammadian-Sabet
(2019)
The influence of halogen-bonding cooperativity on the hydrogen and lithium bonds: An ab initio study
MOLECULAR PHYSICS: 117; 1903—1911
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83 |
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Mehdi D. Esrafili
(2019)
Electric field assisted activation of CO2 over P-doped graphene: A DFT study
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 90; 192—198
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85 |
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Mehdi D. Esrafili, Safa Heydari
(2019)
C59N Heterofullerene: A Promising Catalyst for NO Conversion into N2O
CHEMISTRYSELECT: 4; 4308—4315
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Mehdi D. Esrafili, Safa Heydari
(2019)
B-doped C3N monolayer: A robust catalyst for oxidation of carbon monoxide
THEORETICAL CHEMISTRY ACCOUNTS: 138; 57—57
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Amir Farzaneh, Ahad Mohammadzadeh, Mehdi D. Esrafili, Omer Mermer
(2019)
Experimental and theoretical study of TiO 2 based nanostructured semiconducting humidity sensor
CERAMICS INTERNATIONAL: 45; 8342—8369
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93 |
Mehdi D. Esrafili, Soheila Asadollahi, Safa Heydari
(2019)
A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheets
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 89; 41—49
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Mehdi D. Esrafili, Safa Heydari
(2019)
CO catalytic oxidation over C59X heterofullerenes (X=B, Si, P, S): A DFT study
Computational and Theoretical Chemistry: 1151; 50—57
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Roghaye Moladust, Mehdi D. Esrafili, Akram Hosseinian, Ibon Alkorta,
(2019)
Adsorption sensitivity of pristine, Al– and Si–doped boron nitride nanoflake to COCl2: A DFT study
MOLECULAR PHYSICS: 117; 626—634
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Mehdi D. Esrafili, Bahram Nejadebrahimi
(2019)
N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study
Chemical Physics Letters: 716; 11—16
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Mehdi D. Esrafili, Parisa Mousavian
(2018)
Strong Tetrel Bonds: Theoretical Aspects and
Experimental Evidence
MOLECULES: 23; 2642—2662
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Seyed Salar Meshkat, Omid Tavakoli, Alimorad Rashidi, Mehdi D. Esrafili
(2018)
Adsorptive mercaptan removal of liquid phase using nanoporous graphene: Equilibrium, kinetic study and DFT calculations
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY: 165; 533—539
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Mehdi D. Esrafili, Parisa Mousavian, Farzad Arjomandi Rad
(2018)
Adsorption of formamide over pristine and Al-doped boron nitride nanosheets: A dispersion-corrected DFT study
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 82; 101—107
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115 |
|
116 |
Leili Esrafili, , Elham Tahmasebi, Mehdi D. Esrafili,
(2018)
Functional group effect of isoreticular
metal–organic frameworks on heavy metal ion
adsorption†
New Journal of Chemistry: 42; 8864—8873
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117 |
, Roghaye Moladust, Morteza Mousavi Khoshdel, Mehdi D. Esrafili, Akram Hosseinian, Ladan Edjlali
(2018)
Chloropicrin sensor based on the pristine BN nanocones: DFT
studies
Structural Chemistry: 29; 585—592
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118 |
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119 |
|
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Mehdi D. Esrafili, Asma Sadr-Mousavi
(2018)
A computational study on the strength and nature of bifurcated aerogen bonds
Chemical Physics Letters: 698; 1—6
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, Roghaye Moladust, Morteza Mousavi Khoshdel, Mehdi D. Esrafili, Akram Hosseinian, Ladan Edjlali
(2018)
The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet,
nanocage, and nanocone: Density functional studies
THIN SOLID FILMS: 645; 363—369
|
130 |
Mehdi D. Esrafili, Parisa Mousavian
(2018)
The triel bond: A potential force for tuning anion-π interaction
MOLECULAR PHYSICS: Volume 116, Issue 3; 388—398
|
131 |
Mehdi D. Esrafili, Soheila Asadollahi, Parisa Mousavian
(2018)
Anionic tetrel bonds: An ab initio study
Chemical Physics Letters: 691; 394—400
|
132 |
Mehdi D. Esrafili, Soheila Asadollahi, Parisa Mousavian
(2018)
Exploring hydride-π interactions and their tuning
by σ-hole bonds: an ab initio study
MOLECULAR PHYSICS: 116; 118—128
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133 |
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|
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, Elaheh Ahmadi, Sima Aliabadi, Mehdi D. Esrafili, Akram Hosseinian
(2017)
Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study
MONATSHEFTE FUR CHEMIE: Volume 148, Issue 10; 1727—1731
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136 |
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137 |
|
138 |
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|
140 |
Mehdi D. Esrafili, Fahimeh Sharifi, Leila Dinparast
(2017)
Catalytic hydrogenation of CO2 over Pt- and Ni-doped graphene: A comparative DFT study
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 77; 143-152
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141 |
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|
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Mehdi D. Esrafili, Asma Sadr-Mousavi
(2017)
Modulating of the pnicogen-bonding by a H•••π interaction: An ab initio study
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 75; 165-173
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145 |
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146 |
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, Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili
(2017)
New Page to Access Pyrazines and their Ring Fused Analogues: Synthesis from N-Propargylamines
CURRENT ORGANIC SYNTHESIS: Volume 14 , Issue 4; 557—567
|
148 |
|
149 |
Abbas Helmi, Mehdi D. Esrafili
(2017)
A hard sphere fluid with quantum correction in nanospherical pores: A
DFT study
JOURNAL OF MOLECULAR LIQUIDS: 238; 160–169
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|
151 |
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|
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Mehdi D. Esrafili, Ayda Sabouri
(2017)
Carbene–aerogen bonds: an ab initio study
MOLECULAR PHYSICS: 115; 971-980
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154 |
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155 |
|
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Akram Hosseinian, Ahmadreza Bekhradnia, , Ladan Edjlali, Mehdi D. Esrafili
(2017)
A DFT study on the central-ring doped HBC nanographenes
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 73; 101–107
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157 |
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Mehdi D. Esrafili, Fariba Mohammadian-Sabet
(2017)
An ab initio study on anionic aerogen bonds
Chemical Physics Letters: 667; 337-344
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, Akram Hosseinian, Ladan Edjlali, Mehdi D. Esrafili,
(2016)
Insight into the intermolecular interactions in the NF3–HSO system: a computational study
Journal of Sulfur Chemistry: 37; 674-682
|
167 |
Ghodrat Mahmoudi, Farhad Akbari Afkhami, Himanshu Sekhar Jena, , Mehdi D. Esrafili, Piotr Garczarek, Kristof Van Hecke, Masoumeh Servati Gargari, Alexander M. Kirillov
(2016)
Halide ion-driven self-assembly of Zn(II) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study
New Journal of Chemistry: 40; 10116
|
168 |
|
169 |
Mehdi D. Esrafili, Fariba Mohammadian-Sabet,
(2016)
Catalytic dehydrogenation of hydrazine borane on pristine and Al-embedded boron nitride nanotubes
International Journal of Hydrogen Energy: 41; 20172-20184
|
170 |
, Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili
(2016)
New route to 1,4-oxazepane and 1,4-diazepane derivatives: synthesis from N -propargylamines
RSC Advances: 6; 99781
|
171 |
, Mehdi D. Esrafili, , Manzarbanou Asnaashariisfahani, Saeideh Yahyaei, Ali Khani
(2016)
A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy
Journal of Molecular Structure: 1128; 552e562
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172 |
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173 |
|
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|
175 |
Mehdi D. Esrafili, Fariba Mohammadian-Sabet,
(2016)
Single-electron aerogen bonds: Do they exist?
Chemical Physics Letters: 659; 196-202
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176 |
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177 |
|
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|
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, Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili
(2016)
New page to access pyridine derivatives: synthesis
from N -propargylamines
RSC Advances: 6; 71662-71675
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182 |
|
183 |
, Forough Rezaie, Mehdi D. Esrafili
(2016)
Cooperativity in bifurcated lithium-bonded complexes: A DFT study
Chemical Physics Letters: 657; 195-198
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184 |
|
185 |
Mehdi D. Esrafili, Fariba Mohammadian-Sabet,
(2016)
Oxidation of CO by N2O over Al- and Ti-doped graphene: a comparative study
RSC Advances: 6; 64832-64840
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|
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|
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|
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|
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|
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, Ladan Edjlali, Akram Hosseinian, Ahmadreza Bekhradnia, Mehdi D. Esrafili
(2016)
Novel routes to quinoline derivatives from N - propargylamines
RSC Advances: 6; 49730
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|
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|
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, Behnia Sadat Mirhoseini, Mehdi D. Esrafili
(2016)
Microsolvation of CH+ in helium: An ab initio study
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY: 15; 1650018-1650032
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196 |
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|
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|
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Mehdi D. Esrafili, Fariba Mohammadian-Sabet
(2016)
Cooperativity of tetrel bonds tuned by substituent effects
MOLECULAR PHYSICS: 114; 1528-1538
|
202 |
|
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Mehdi D. Esrafili, , Roghaye Nurazar
(2016)
Pd-embedded graphene: An efficient and highly active
catalyst for oxidation of CO
Superlattices and Microstructures: 92; 60-67
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|
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Mehdi D. Esrafili, Mehdi D. Esrafili
(2015)
Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study
Structural Chemistry: 26; 799 - 807
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208 |
|
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Mehdi D. Esrafili, Mehdi D. Esrafili,
(2015)
The Dual Role of Halogen, Chalcogen, and Pnictogen Atoms as Lewis Acid and Base: Triangular XBr:SHX:PH2X Complexes (X 5 F, Cl, Br, CN, NC, OH, NH2, and OCH3)
International Journal of Quantum Chemistry: 115; 1580 - 1586
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Mehdi D. Esrafili,
(2015)
Sn-embedded graphene: An active catalyst for CO oxidation to CO2?
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES: 74; 382 - 387
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Mehdi D. Esrafili, Mehdi D. Esrafili, , Mehdi D. Esrafili
(2015)
Substituent Effects on Cooperativity Between Lithium Bonds
International Journal of Quantum Chemistry: 115; 471 - 476
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223 |
|
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, , Mehdi D. Esrafili, , ,
(2015)
Intriguing properties of unusual silicon nanocrystals
RSC Advances: 5; 78192 - 78208
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Mehdi D. Esrafili, , , , , , , Mehdi D. Esrafili, ,
(2015)
Intrachain antiferromagnetic exchange in a 1D branched-chain built of two different copper(II) centres interlinked by end-on azido and phenoxo bridges: electron density map, electrochemical and magnetic properties
RSC Advances: 5; 59926 - 59934
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Mehdi D. Esrafili, Mehdi D. Esrafili
(2015)
Does single-electron chalcogen bond exist? Some theoretical insights
JOURNAL OF MOLECULAR MODELING: 21; ندارد - ندارد
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|
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Mehdi D. Esrafili, Mehdi D. Esrafili, ,
(2015)
Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube
JOURNAL OF MOLECULAR MODELING: 21; ندارد - ندارد
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|
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Mehdi D. Esrafili, Gholam Reza Mahdavinia, ,
(2014)
A theoretical study of substitution effects on halogen–π interactions
MOLECULAR PHYSICS: 112; 1160 - 1166
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|
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|
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|
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Mehdi D. Esrafili, Mehdi D. Esrafili
(2014)
Cooperative effects in hydrogen bond and pnicogen bond: a comparative study
CANADIAN JOURNAL OF CHEMISTRY: 92; 1151 - 1156
|
255 |
Mehdi D. Esrafili, Mehdi D. Esrafili
(2014)
A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES: 59; 223 - 226
|
256 |
|
257 |
|
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Mehdi D. Esrafili, Mehdi D. Esrafili
(2014)
Efficient dehydrogenation of formic acid using Al12N12nanocage: A DFT study
Superlattices and Microstructures: 75; 17 - 26
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|
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|
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|
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|
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|
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|
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Mehdi D. Esrafili, ,
(2014)
A DFT Study of Hydrogen Adsorption on Ln@B16N16Fullerene-Like Nanocage (Ln: La, Gd and Lu)
Fullerenes, Nanotubes, and Carbon Nanostructures: 22; 928 - 937
|
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|
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|
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|
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|
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|
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Mehdi D. Esrafili, ,
(2014)
Mutual influence between conventional and unconventional lithium bonds
JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 49; 129 - 137
|
272 |
|
273 |
, Mehdi D. Esrafili,
(2014)
A Computational Study of 1:1 and 1:2 Complexes of Naphthalene with Dimethyl Ether
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS: 228; 0—0
|
274 |
Mehdi D. Esrafili, Mehdi D. Esrafili
(2014)
Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation
COMPUTATIONAL MATERIALS SCIENCE: 92; 172—177
|
275 |
Mehdi D. Esrafili, , Mehdi D. Esrafili
(2014)
Substituent effects on cooperativity of pnicogen bonds
JOURNAL OF MOLECULAR MODELING: 20; ندارد - ندارد
|
276 |
Mehdi D. Esrafili, , Mehdi D. Esrafili, ,
(2014)
An ab initio study on the concerted interaction between chalcogen and pnicogen bonds
JOURNAL OF MOLECULAR MODELING: 20; ندارد - ندارد
|
277 |
Mehdi D. Esrafili, Mehdi D. Esrafili
(2014)
Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN: 8; 882 - 889
|
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|
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|
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|
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|
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|
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|
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Mehdi D. Esrafili, Gholam Reza Mahdavinia
(2013)
Nitrogen-doping improves surface reactivity of carbon nanocone
Superlattices and Microstructures: 62; 140 - 148
|
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|
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|
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|
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|
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Mehdi D. Esrafili, , ,
(2013)
A quantum chemistry study on surface reactivity of pristine and carbon-substituted Al Nnanotubes
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES: 53; 161 - 167
|
291 |
|
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Mehdi D. Esrafili, ,
(2013)
Cooperative effects in cyclic LiCN and HCN clusters: A comparative study
Computational and Theoretical Chemistry: 1022; 115 - 120
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Mehdi D. Esrafili,
(2012)
Symmetry-adapted perturbation theory study forsome magnesium complexes
CANADIAN JOURNAL OF CHEMISTRY: 90; 819 - 827
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