مهدی اسرافیلی دیزجی

, Mehdi D. Esrafili (2023) Boron-embedded C3N nanosheets as efficient electrocatalysts for reduction of nitric oxide International Journal of Hydrogen Energy: 48; 19509—19521

, , , Mehdi D. Esrafili, , , , Omid Tavakoli, Alimorad Rashidi (2023) Seed-mediated synthesis of a modified micro-mesoporous MIL-101(Cr) for improved benzene and toluene adsorption at room conditions Journal of Environmental Chemical Engineering: 11; 0—0

, , , , Alimorad Rashidi, Mehdi D. Esrafili, (2023) Anthracite based activated carbon impregnated with HMTA as an effectiveness adsorbent could significantly uptake gasoline vapors ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY: 254; 0—0

, , Alimorad Rashidi, , , , , Mehdi D. Esrafili (2023) Synthesis of novel and tunable Micro-Mesoporous carbon nitrides for Ultra-High CO2 and H2S capture Chemical Engineering Journal: 456; 0—0

, Amir Farzaneh, Mehdi D. Esrafili, , (2022) Hollow nano-CaCO3's VOC sensing properties: A DFT calculation and experimental assessments CHEMOSPHERE: 313; 0—0

Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili (2022) Exploring the potential use of Fe-decorated B40 borospherene as a prospective catalyst for oxidation of methane to methanol JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 118; 0—0

Parisa Mousavian, Mehdi D. Esrafili, (2022) Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 117; 0—0

Parisa Mousavian, Mehdi D. Esrafili, (2022) A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene Chemical Physics Letters: 802; 0—0

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

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

Mehdi D. Esrafili, (2022) Y decorated all-boron B38 nanocluster for reversible molecular hydrogen storage: A first-principles investigation International Journal of Hydrogen Energy: 47; 11611—11621

Mehdi D. Esrafili, Adnan Ali Khan (2022) Alkali metal decorated C60 fullerenes as promising materials for delivery of anticancer 5-fluorouracil drug: A DFT approach RSC Advances: 12; 3948—3956

Mehdi D. Esrafili, (2022) Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations Chemical Physics Letters: 790; 0—0

, Mehdi D. Esrafili, (2021) Defect stabilized Fe atom on porous BN sheet as a potential electrocatalyst for oxygen reduction reaction: A first-principles investigation APPLIED SURFACE SCIENCE: 580; 0—0

Mehdi D. Esrafili, Parisa Mousavian (2021) Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluation JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 111; 0—0

, Mehdi D. Esrafili, , (2021) The influence of Ag+ cation on elemental sulfur passive layer and adsorption behavior of chalcopyrite toward Fe3+ and Fe2+ ions: Insights from DFT calculations and molecular dynamics simulations PHYSICA B-CONDENSED MATTER: 627; 1—10

Mehdi D. Esrafili (2021) A mechanistic DFT study of selective ethylene oxidation to ethylene oxide catalyzed by Pd-doped C3N monolayer SURFACE SCIENCE: 716; 1219—1226

Mehdi D. Esrafili, (2021) Reversible CO2 storage and efficient separation using Ca decorated porphyrin-like porous C24N24 fullerene: A DFT study RSC Advances: 11; 34402—34412

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

Mehdi D. Esrafili, , Parisa Mousavian (2021) Epoxidation of ethylene over an Ag atom embedded B-vacancy defective boron-nitride nanosheet via a trimolecular Langmuir–Hinshelwood mechanism: A DFT investigation Molecular Catalysis: 514; 1118—1132

Mehdi D. Esrafili, Parisa Mousavian (2021) Ca coated B40 fullerene: a promising material for CO2 storage and separation Chemical Physics Letters: 781; 200—208

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

Mehdi D. Esrafili, Adnan Ali Khan, Parisa Mousavian (2021) Synergic effects between boron and nitrogen atoms in BN-codoped C59-nBNn fullerenes (n=1-3) for metal-free reduction of greenhouse N2O gas RSC Advances: 11; 22598—22605

, , Mehdi D. Esrafili, , , (2021) Y-shape structured azo dyes with self-transforming feature to zwitterionic form as sensitizer for DSSC and DFT investigation of their photophysical and charge transfer properties SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY: 261; 1201—1208

Mehdi D. Esrafili, Parisa Mousavian (2021) Catalytic role of B atoms in CO oxidation on B-doped graphene Chemical Physics Letters: 776; 1387—1391

Zohal Safaei Mahmoudabadi, Alimorad Rashidi, , Mehdi D. Esrafili, , , (2021) Ultrasonication-assisted synthesis of 2D porous MoS2/GO nanocomposite catalysts as high-performance hydrodesulfurization catalysts of vacuum gasoil: Experimental and DFT study ULTRASONICS SONOCHEMISTRY: 74; 10555—10558

, Mehdi D. Esrafili, (2021) A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 105; 10789—10790

, Mehdi D. Esrafili, (2021) NO Electrochemical Reduction over Si-N4 Embedded Graphene: A DFT Investigation APPLIED SURFACE SCIENCE: 544; 14886—14887

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

Parisa Mousavian, Mehdi D. Esrafili (2020) Methane oxidation into methanol catalyzed by TM-anchored C24N24 nanoclusters (TM=Fe, Co and Ni): A DFT stud INORGANIC CHEMISTRY COMMUNICATIONS: 122; 10831—10838

Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili (2020) Fe-decorated all-boron B40 fullerene serving as a potential promising active catalyst for CO oxidation: A DFT mechanistic approach POLYHEDRON: 188; 1146—1149

, Mehdi D. Esrafili, (2020) CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 96; 1—10

, , Mehdi D. Esrafili, (2020) Constructing a dual-mode photochromic and intrinsically electrochromic device based on organic salts prepared by acid-base neutralization of pyromellitic diimides bearing a carboxyl group with aliphatic amines JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY: 388; 11216—11216

, Mehdi D. Esrafili, (2019) Electrochemical Reduction of N2 to NH3 Using a Co Atom Stabilized on Defective N-doped Graphene: A Computational Study CHEMISTRYSELECT: 4; 12216—12226

Zeinab Hoseini Dastgerdi, Seyed Salar Meshkat, Mehdi D. Esrafili (2019) Enhanced adsorptive removal of Indigo carmine dye performance by functionalized carbon nanotubes based adsorbents from aqueous solution: equilibrium, kinetic, and DFT study Journal of Nanostructure in Chemistry: 9; 323—334

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

, Mehdi D. Esrafili, (2019) Interaction of ferric ion with (001)-S and (001)-M surfaces of chalcopyrite (M=Fe and Cu): electrochemical insights from DFT calculations APPLIED SURFACE SCIENCE: 495; 14352—14359

Mehdi D. Esrafili, (2019) Si-coordinated nitrogen doped graphene: A robust and highly active catalyst for NO + CO reaction APPLIED SURFACE SCIENCE: 494; 659—665

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

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

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

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

Mehdi D. Esrafili, Safa Heydari (2019) C59N Heterofullerene: A Promising Catalyst for NO Conversion into N2O CHEMISTRYSELECT: 4; 4308—4315

Mehdi D. Esrafili (2019) Boron and nitrogen co-doped graphene nanosheets for NO and NO2 gas sensing PHYSICS LETTERS A: 383; 1607—1614

Mehdi D. Esrafili, Parisa Mousavian (2019) A DFT study on the possibility of using a single Cu atom incorporated nitrogen-doped graphene as a promising and highly active catalyst for oxidation of CO International Journal of Quantum Chemistry: Volume119, Issue7; 5857—5867

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

Habib Ashassi-Sorkhab, Saleh Moradi-Alavian, Mehdi D. Esrafili, Amir Kazempour (2019) Hybrid sol-gel coatings based on silanes-amino acids for corrosion protection of AZ91 magnesium alloy: Electrochemical and DFT insights PROGRESS IN ORGANIC COATINGS: 131; 191—202

Mehdi D. Esrafili, Parisa Mousavian, (2019) The influence of hydrogen- and lithium-bonding on the cooperativity of chalcogen bonds: A comparative ab initio study MOLECULAR PHYSICS: 117; 726—733

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

Mehdi D. Esrafili, Bahram Nejadebrahimi (2019) Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study APPLIED SURFACE SCIENCE: 475; 363—371

Mehdi D. Esrafili (2018) Exploring Reaction Mechanisms for the Reduction of NO Molecules over Al- or Si-Anchored Graphene Oxide: A Metal-Free Approach CHEMISTRYSELECT: 3; 12072—12079

Mehdi D. Esrafili, Parisa Mousavian, Fariba Mohammadian-Sabet (2018) Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative ab initio study MOLECULAR PHYSICS: 117; 58—66

Mehdi D. Esrafili, Parisa Mousavian (2018) Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence MOLECULES: 23; 2642—2662

Mehdi D. Esrafili (2018) Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT study SOLID STATE COMMUNICATIONS: 284; 35—39

Mehdi D. Esrafili, Soheila Asadollahi (2018) Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study APPLIED SURFACE SCIENCE: 463; 526—534

Mehdi D. Esrafili (2018) N2O + CO reaction over a single Si or P atom incorporated nitrogen-doped graphene: A comparative DFT study Chemical Physics Letters: 708; 94—99

Mehdi D. Esrafili, Parisa Mousavian (2018) Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O2 molecule APPLIED SURFACE SCIENCE: 455; 808—814

Mehdi D. Esrafili (2018) BN co-doped graphene monolayers as promising metal-free catalysts for N2O reduction: A DFT study Chemical Physics Letters: 705; 44—49

Mehdi D. Esrafili, Safa Heydari (2018) CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion-Corrected DFT Study CHEMISTRYSELECT: 3; 4471—4479

, 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

, Mehdi D. Esrafili, Eric Neyts (2018) The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules SURFACE SCIENCE: 672-673; 39—46

Mehdi D. Esrafili, Leila Dinparast (2018) Al or Si decorated graphene-oxide: A promising material for capture and activation of ethylene and acetylene JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS: 117; 42—48

Mehdi D. Esrafili, Safa Heydari (2018) Carbon-doped boronnitride fullerenes asefficient metal-freecatalysts for oxidation of SO2: A DFT study Structural Chemistry: Volume 29, Issue 1; 275—283

Mehdi D. Esrafili (2018) NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study Chemical Physics Letters: 695; 131—137

Mehdi D. Esrafili, Leila Dinparast (2018) The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 80; 25—31

, 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

Mehdi D. Esrafili, Soheila Asadollahi, Parisa Mousavian (2018) Anionic tetrel bonds: An ab initio study Chemical Physics Letters: 691; 394—400

Mehdi D. Esrafili, Parisa Mousavian (2017) Mutual influence between triel bond and cation-π interactions: An ab initio study MOLECULAR PHYSICS: 115; 2999—3010

, 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

Mehdi D. Esrafili, (2017) N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study SURFACE SCIENCE: 667; 105—111

Mehdi D. Esrafili, , Leila Dinparast (2017) Epoxidation of ethylene over Pt-, Pd- and Ni-doped graphene in the presence of N2O as an oxidant: A comparative DFT study New Journal of Chemistry: 41; 9815-9825

Mehdi D. Esrafili, Parisa Mousavian (2017) The Key Role of Orbital Interaction in Cooperativity between B•••N and Hydrogen/Lithium Bonding: An ab initio Study CHEMISTRYSELECT: 2; 9113—9121

Mehdi D. Esrafili, Leila Dinparast (2017) A DFT study on the catalytic hydrogenation of CO2 to formic acid over Ti-doped graphene nanoflake Chemical Physics Letters: 682; 49-54

Mehdi D. Esrafili, Asma Sadr-Mousavi (2017) Chalcogen bonds tuned by a N-H•••π or C-H•••π interaction: investigation of substituent, cooperativity and solvent effects MOLECULAR PHYSICS: 115; 1713-1723

, 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

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

, Mehdi D. Esrafili, Roghaye Nurazar, , Ahmadreza Bekhradnia (2017) A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster Structural Chemistry: 28; 735-748

Mehdi D. Esrafili, Ayda Sabouri (2017) Carbene–aerogen bonds: an ab initio study MOLECULAR PHYSICS: 115; 971-980

Mehdi D. Esrafili, Soheila Asadollahi (2017) The enhancing effect of a cation-π interaction on the cooperativity of halogen bonds: A computational study JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 73; 200-207

Mehdi D. Esrafili, (2017) Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study SYNTHETIC METALS: 226; 129-138

Mehdi D. Esrafili, (2017) Healing of a carbon-vacancy defect in silicon carbide nanotubes by CO molecules: A DFT study Chemical Physics Letters: 671; 49-55

Mehdi D. Esrafili, Fariba Mohammadian-Sabet (2017) An ab initio study on anionic aerogen bonds Chemical Physics Letters: 667; 337-344

Mehdi D. Esrafili, , (2016) Tuning of carbon bonds by substituent effects: An ab initio study MOLECULAR PHYSICS: 114; 3658-3668

Mehdi D. Esrafili, (2016) The strengthening effect of a hydrogen or lithium bond on the Z•••N aerogen bond (Z = Ar, Kr and Xe): a comparative study MOLECULAR PHYSICS: 114; 3265-3276

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

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

, 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

Mehdi D. Esrafili, Soheila Asadollahi, Yousef Dadban Shahamat (2016) Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X=F, Cl, Br) complexes: An ab initio investigation Structural Chemistry: 27; 1439–1447

Mehdi D. Esrafili, Fariba Mohammadian-Sabet, (2016) Single-electron aerogen bonds: Do they exist? Chemical Physics Letters: 659; 196-202

Mehdi D. Esrafili, , Hadi Abdollahpour (2016) A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts APPLIED SURFACE SCIENCE: 378; 418–425

Mehdi D. Esrafili, Roghaye Nurazar, (2016) Ambient carbon dioxide capture by different dimensional AlN nanostructures: A comparative DFT study Superlattices and Microstructures: 96; 164-173

, 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

, Forough Rezaie, Mehdi D. Esrafili (2016) Cooperativity in bifurcated lithium-bonded complexes: A DFT study Chemical Physics Letters: 657; 195-198

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

, Mehdi D. Esrafili (2016) A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets RSC Advances: 6; 59091- 59099

Mehdi D. Esrafili, (2016) Characterization of r-hole interactions in 1:1 and 1:2 complexes of YOF 2 X (X 5 F, Cl, Br, I; Y 5 P, As) with ammonia: competition between halogen and pnicogen bonds Structural Chemistry: 27; 939-946

Mehdi D. Esrafili, , , (2016) Tuning of tetrel bonds interactions by substitution and cooperative effects in XH3Si•••NCH•••HM (X=H, F, Cl, Br; M=Li, Na, BeH and MgH) complexes MOLECULAR PHYSICS: 114; 1974-1982

Mehdi D. Esrafili, , Roghaye Nurazar (2016) A density functional theory study on adsorption and decomposition of acetic acid over silicon carbide nanotubes SYNTHETIC METALS: 215; 164-169

, Behnia Sadat Mirhoseini, Mehdi D. Esrafili (2016) Microsolvation of CH+ in helium: An ab initio study JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY: 15; 1650018-1650032

Mehdi D. Esrafili, Soheila Asadollahi (2016) Strengthening of the halogen-bonding by an aerogen bond interaction Substitution and cooperative effects in O3Z···NCX···NCY (Z= Kr, Xe; X = Cl, Br, I; Y=H, F, OH) complexes MOLECULAR PHYSICS: 114; 2177 - 2186

Mehdi D. Esrafili, Fariba Mohammadian-Sabet (2016) Substituent effects on geometry and bonding properties of asymmetric bifurcated pnicogen bonds: A theoretical study Chemical Physics Letters: 650; 56–52

Mehdi D. Esrafili, Fariba Mohammadian-Sabet (2016) Cooperativity of tetrel bonds tuned by substituent effects MOLECULAR PHYSICS: 114; 1528-1538

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

Mehdi D. Esrafili, , Roghaye Nurazar (2016) A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene RSC Advances: 6; 17172–17178

Mehdi D. Esrafili, , , (2015) Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY: 140; 585 - 599

Mehdi D. Esrafili, Mehdi D. Esrafili, Mehdi D. Esrafili (2015) Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: A DFT study on the kinetic issue SURFACE SCIENCE: 632; 118 - 125

Mehdi D. Esrafili, , (2015) Chalcogen-chalcogen interactions in furan-YHX and thiophene-YHX complexes (X=F, Cl, Br; Y=S, Se): An ab initio study BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN: 88; 1683-1692

Mehdi D. Esrafili, (2015) Sn-embedded graphene: An active catalyst for CO oxidation to CO2? PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES: 74; 382 - 387

Mehdi D. Esrafili, (2015) Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties Chemical Physics Letters: 634; 210 - 215

Mehdi D. Esrafili, Mehdi D. Esrafili, (2015) Application of Si-Doped Graphene as a Metal-Free Catalyst for Decomposition of Formic Acid: A Theoretical Study International Journal of Quantum Chemistry: 115; 1153 - 1160

Mehdi D. Esrafili, , (2015) Tetrel bond cooperativity in open-chain (CH3CN)n and (CH3NC)n clusters (n = 2–7): An ab initio study Chemical Physics Letters: 628; 16 - 20

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

, , Mehdi D. Esrafili, , , (2015) Intriguing properties of unusual silicon nanocrystals RSC Advances: 5; 78192 - 78208

Mehdi D. Esrafili, Mehdi D. Esrafili (2015) Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study JOURNAL OF MOLECULAR GRAPHICS & MODELLING: 55; 41 - 47

Mehdi D. Esrafili, , , (2015) The interaction energies between glycoluril clip and thiophenol derivatives using density functional theory calculations Journal of Sulfur Chemistry: 36; 351 - 357

Mehdi D. Esrafili, Mehdi D. Esrafili, (2015) An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X=F, Cl, Br; Y=H,OH, OCH3, CH3, C2H5, and NH2) JOURNAL OF MOLECULAR MODELING: 21; ندارد - ندارد

Mehdi D. Esrafili, (2015) Si-embedded boron-nitride nanotubes as an efficient and metal-free catalyst for NO oxidation Superlattices and Microstructures: 81; 7 - 15

, , , Mehdi D. Esrafili, , , (2015) Triphenyltin(IV) adducts of diphosphoryl ligands: structural, electronic and energy aspects from X-ray crystallography and theoretical calculations† RSC Advances: 5; 17482 - 17492

Mehdi D. Esrafili, Mehdi D. Esrafili (2015) Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a Btetrel-hydride^ interaction JOURNAL OF MOLECULAR MODELING: 21; ندارد - ندارد

Mehdi D. Esrafili, , Mehdi D. Esrafili, (2015) Theoretical study on cooperative interplay between anion–π and chalcogen-bonding interactions MOLECULAR PHYSICS: 113; 1442 - 1450

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

Mehdi D. Esrafili, (2014) Interplay Between Lithium Bonding and Halogen Bonding in F 3CX···YLi···NCCN and F3CX···NCCN···LiY Complexes (X = Cl, Br; Y = CN, NC) Physical Chemistry Research: 2; 171 - 178

Mehdi D. Esrafili, , (2014) Characterization of halogen···halogen interactions in crystalline dihalomethane compounds CH2Cl2,CH2Br2and CH2I2): a theoretical study JOURNAL OF MOLECULAR MODELING: 20; ندارد - ندارد

Mehdi D. Esrafili, , (2014) Mutual interplay between pnicogen bond and dihydrogen bond in HMH⋯HCN⋯PH2X complexes (M = Be, Mg, Zn; X = H, F, Cl) Computational and Theoretical Chemistry: 1034; 1 - 6

, Mehdi D. Esrafili, , (2014) A DFT study on doping assisted changing of B80electronic structure: Promising candidates for NH3sensor SENSORS AND ACTUATORS B-CHEMICAL: 191; 457 - 463

Mehdi D. Esrafili, Gholam Reza Mahdavinia, , (2014) A theoretical study of substitution effects on halogen–π interactions MOLECULAR PHYSICS: 112; 1160 - 1166

, Mehdi D. Esrafili, (2014) Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH2P···NCLi···NCY as a working model (X=F, Cl; Y=H, F, Cl, CN) MOLECULAR PHYSICS: 112; 2058 - 2062

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

Mehdi D. Esrafili, , (2014) A density functional study of silicon fuller eneendohedral X@Si20F20 and exohedralX-Si20F20 (X¼O2 , S2 , Se2 ) complexes PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES: 56; 69 - 73

Mehdi D. Esrafili, Mehdi D. Esrafili (2014) Efficient dehydrogenation of formic acid using Al12N12nanocage: A DFT study Superlattices and Microstructures: 75; 17 - 26

Mehdi D. Esrafili, (2014) Halogen bond interactions enhanced by sodium bonds — Theoretical evidence for cooperative and substitution effects in NCX···NCNa···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH) CANADIAN JOURNAL OF CHEMISTRY: 92; 653 - 659

Mehdi D. Esrafili, (2014) Halogen bonds enhanced byσ-hole andπ-hole interactions:a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H3N∙∙∙XCN∙∙∙SO2complexes (X=F, Cl, Br and I) JOURNAL OF MOLECULAR MODELING: 20; ندارد - ندارد

Mehdi D. Esrafili, Mehdi D. Esrafili (2014) Methylamine adsorption and decomposition on B12N12nanocage: A density functional theory study SURFACE SCIENCE: 626; 44 - 48

Mehdi D. Esrafili, , (2014) Cooperative interaction between π-hole and single-electron σ-hole interactions in O2S···NCX···CH3 and O2Se···NCX···CH3 complexes (X = F, Cl, Br and I) MOLECULAR PHYSICS: 112; 2078 - 2084

Mehdi D. Esrafili, (2014) On the strength and nature of intermolecular X···O interactions in CF 2ClBr−O3complexes (X = F, Cl, Br): an ab initio investigation CANADIAN JOURNAL OF CHEMISTRY: 92; 33 - 39

Mehdi D. Esrafili, (2014) CNXeCl andCNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions JOURNAL OF MOLECULAR MODELING: 20; ندارد - ندارد

Mehdi D. Esrafili, Mehdi D. Esrafili, (2014) A theoretical evidence for mutual influence between SN(C) and hydrogen/lithium/halogen bonds: competition and interplay between p-hole and r-hole interactions Structural Chemistry: 25; 1197 - 1205

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

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

Mehdi D. Esrafili, (2014) 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) MOLECULAR PHYSICS: 112; 2746 - 2752

Mehdi D. Esrafili, Mehdi D. Esrafili, , (2013) Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects JOURNAL OF MOLECULAR MODELING: 19; 5625 - 5632

Mehdi D. Esrafili (2013) A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline JOURNAL OF MOLECULAR MODELING: 19; 1417 - 1427

Mehdi D. Esrafili, Mir Mahdi Abolghasem, , (2013) Periodic mesoporous organosilica with ionic liquid framework as a anovel fiber coating for headspace solid-phase microextraction of ofpolycyclic aromatic hydrocarbons ANALYTICA CHIMICA ACTA: 804; 280 - 286

Mehdi D. Esrafili, , Mehdi D. Esrafili, (2013) Theoretical study of the interplay between halogen bond and lithium–p interactions: Cooperative and diminutive effects Chemical Physics Letters: 588; 47 - 50

Mehdi D. Esrafili, , (2013) Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study JOURNAL OF MOLECULAR MODELING: 19; 4877 - 4886

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

Mehdi D. Esrafili, , (2013) Cooperative effects in cyclic LiCN and HCN clusters: A comparative study Computational and Theoretical Chemistry: 1022; 115 - 120

Mehdi D. Esrafili, (2013) Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC Chemical Physics Letters: 577; 6 - 10

Mehdi D. Esrafili, (2013) A DFT investigation on basis set size and hydrogen-bonding effects on 17O and 2H NQR parameters JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY: 12; 1 - 7

Mehdi D. Esrafili (2013) Nitrogen-doped (6, 0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors Computational and Theoretical Chemistry: 1015; 1 - 7

Mehdi D. Esrafili (2013) A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation Structural Chemistry: 24; 1207 - 1214

Mehdi D. Esrafili (2013) Influence of oxygen/sulfur-termination on electronic structure and surface electrostatic potential of (6,0) carbon nanotube: a DFT study Structural Chemistry: 24; 1571 - 1578

Mehdi D. Esrafili, (2013) A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies JOURNAL OF MOLECULAR MODELING: 19; 2375 - 2382

Mehdi D. Esrafili, (2013) Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective JOURNAL OF MOLECULAR MODELING: 19; 2559 - 2566

Mehdi D. Esrafili, Mehdi D. Esrafili, (2013) Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X=F,Cl,Br and I) JOURNAL OF MOLECULAR MODELING: 19; 4797 - 4804

Mehdi D. Esrafili, (2012) A theoretical study on H-bonding interactions in maleic acid: calculated 17O, 1H NMR parameters and QTAIM analysis MOLECULAR SIMULATION: 38; 896 - 905

Mehdi D. Esrafili, , (2012) A theoretical investigation on geometry and electronic structure of small FemSn nanoclusters (1 m,n 4) Computational and Theoretical Chemistry: 1001; 1 - 6

, Mehdi D. Esrafili, (2012) Structure, bonding, electronic and energy aspects of a new family of early lanthanide (La, Ce and Nd) complexes with phosphoric triamides: Insights from experimental and DFT studies DALTON TRANSACTIONS: 41; 1597 - 1608

Mehdi D. Esrafili, (2012) Symmetry-adapted perturbation theory study forsome magnesium complexes CANADIAN JOURNAL OF CHEMISTRY: 90; 819 - 827

Mehdi D. Esrafili (2011) Intra- and inter-molecular interactions in salicylic acid — Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis CANADIAN JOURNAL OF CHEMISTRY: 89; 1410 - 1418

Mehdi D. Esrafili, (2011) A theoretical investigation of hydrogen bonding effects on oxygen and hydrogen chemical shielding tensors of aspirin Structural Chemistry: 22; 1195 - 1203

Mehdi D. Esrafili, (2011) Characterization of O–H . . . O interactions in linear and cyclic clusters of boric acid: An ab initio, DFT, QTAIM and NBO study Computational and Theoretical Chemistry: 974; 66 - 75