مهدی اسرافیلی دیزجی

Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation Mehdi D. Esrafili (2024)

Carbon dioxide storage and separation using Ca-decorated C48B12 fullerene: A DFT study Babak Mouselchi, Mehdi D. Esrafili, (2024)

Pristine and Ti- or Al-doped B3CN4 nanosheets as efficient anodes for Mg-ion batteries: A DFT study Safa Heydari, Mehdi D. Esrafili, (2024)

Prolonged corrosion protection via application of 4-ferrocenylbutyl saturated carboxylate ester derivatives with superior inhibition performance for mild steel , Saleh Moradi-Alavian, Mehdi D. Esrafili, Elmira Payami, (2024)

An investigation of the effects of porosity and N-defects of 2D CxNy membranes on the wettability behavior and separation capability of water and oil mixtures , Alimorad Rashidi, , Mehdi D. Esrafili (2023)

Boron-embedded C3N nanosheets as efficient electrocatalysts for reduction of nitric oxide , Mehdi D. Esrafili (2023)

Seed-mediated synthesis of a modified micro-mesoporous MIL-101(Cr) for improved benzene and toluene adsorption at room conditions , , , Mehdi D. Esrafili, , Alimorad Rashidi, Omid Tavakoli, , (2023)

Anthracite based activated carbon impregnated with HMTA as an effectiveness adsorbent could significantly uptake gasoline vapors , , , , Alimorad Rashidi, , Mehdi D. Esrafili (2023)

Synthesis of novel and tunable Micro-Mesoporous carbon nitrides for Ultra-High CO2 and H2S capture , , Alimorad Rashidi, , , Mehdi D. Esrafili, , (2023)

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

Exploring the potential use of Fe-decorated B40 borospherene as a prospective catalyst for oxidation of methane to methanol Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili (2022)

Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study Parisa Mousavian, Mehdi D. Esrafili, (2022)

A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene Parisa Mousavian, Mehdi D. Esrafili, (2022)

CO oxidation mediated by Al-doped ZnO nanoclusters: A first-principles investigation Mehdi D. Esrafili, Farzad Arjomandi Rad (2022)

Silicon-doped boron nitride graphyne-like sheet for catalytic N2O reduction: A DFT study Adnan Ali Khan, Mehdi D. Esrafili, , Rashid Ahmad, Iftikhar Ahmad (2022)

Y decorated all-boron B38 nanocluster for reversible molecular hydrogen storage: A first-principles investigation Mehdi D. Esrafili, (2022)

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

Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations Mehdi D. Esrafili, (2022)

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

Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluation Mehdi D. Esrafili, Parisa Mousavian (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 , Mehdi D. Esrafili, , (2021)

A mechanistic DFT study of selective ethylene oxidation to ethylene oxide catalyzed by Pd-doped C3N monolayer Mehdi D. Esrafili (2021)

Reversible CO2 storage and efficient separation using Ca decorated porphyrin-like porous C24N24 fullerene: A DFT study Mehdi D. Esrafili, (2021)

Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation Adnan Ali Khan, Mehdi D. Esrafili, Rashid Ahmad, Iftikhar Ahmad (2021)

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

Ca coated B40 fullerene: a promising material for CO2 storage and separation Mehdi D. Esrafili, Parisa Mousavian (2021)

Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects Mehdi D. Esrafili, 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 Mehdi D. Esrafili, Adnan Ali Khan, Parisa Mousavian (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 , , Mehdi D. Esrafili, , , (2021)

Catalytic role of B atoms in CO oxidation on B-doped graphene Mehdi D. Esrafili, Parisa Mousavian (2021)

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

A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene , Mehdi D. Esrafili, (2021)

NO Electrochemical Reduction over Si-N4 Embedded Graphene: A DFT Investigation , Mehdi D. Esrafili, (2021)

Catalytic activity of synthesized 2D MoS2/graphene nanohybrids for the hydrodesulfurization of SRLGO: experimental and DFT study Zohal Safaei Mahmoudabadi, , Alimorad Rashidi, Mehdi D. Esrafili (2021)

Methane oxidation into methanol catalyzed by TM-anchored C24N24 nanoclusters (TM=Fe, Co and Ni): A DFT stud Parisa Mousavian, Mehdi D. Esrafili (2020)

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

CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study , 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 , , Mehdi D. Esrafili, (2020)

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

Preparation and characterization of a new waste-derived mesoporous carbon structure for ultrahigh adsorption of benzene and toluene at ambient conditions , , Alimorad Rashidi, , , , Davoud mohammadi, Mehdi D. Esrafili (2019)

A promising and new single-atom catalyst for CO oxidation: Si-embedded MoS2 monolayer Mehdi D. Esrafili, Safa Heydari (2019)

Interaction of ferric ion with (001)-S and (001)-M surfaces of chalcopyrite (M=Fe and Cu): electrochemical insights from DFT calculations , Mehdi D. Esrafili, (2019)

Si-coordinated nitrogen doped graphene: A robust and highly active catalyst for NO + CO reaction Mehdi D. Esrafili, (2019)

Application of Novel Fe3O4–Polyaniline Nanocomposites in Asphaltene Adsorptive Removal: Equilibrium, Kinetic Study and DFT Calculations Zeinab Hoseini Dastgerdi, Seyed Salar Meshkat, , Mehdi D. Esrafili (2019)

Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene Ehsan Shakerzadeh, Hosein Hamadi, Mehdi D. Esrafili (2019)

The influence of halogen-bonding cooperativity on the hydrogen and lithium bonds: An ab initio study Mehdi D. Esrafili, Parisa Mousavian, Fariba Mohammadian-Sabet (2019)

Electric field assisted activation of CO2 over P-doped graphene: A DFT study Mehdi D. Esrafili (2019)

C59N Heterofullerene: A Promising Catalyst for NO Conversion into N2O Mehdi D. Esrafili, Safa Heydari (2019)

Boron and nitrogen co-doped graphene nanosheets for NO and NO2 gas sensing Mehdi D. Esrafili (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 Mehdi D. Esrafili, Parisa Mousavian (2019)

Experimental and theoretical study of TiO 2 based nanostructured semiconducting humidity sensor Amir Farzaneh, Ahad Mohammadzadeh, Mehdi D. Esrafili, Omer Mermer (2019)

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

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

Adsorption sensitivity of pristine, Al– and Si–doped boron nitride nanoflake to COCl2: A DFT study Roghaye Moladust, Mehdi D. Esrafili, Akram Hosseinian, Ibon Alkorta, (2019)

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 (2019)

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

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

Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence Mehdi D. Esrafili, Parisa Mousavian (2018)

Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT study Mehdi D. Esrafili (2018)

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 (2018)

N2O + CO reaction over a single Si or P atom incorporated nitrogen-doped graphene: A comparative DFT study Mehdi D. Esrafili (2018)

Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O2 molecule Mehdi D. Esrafili, Parisa Mousavian (2018)

BN co-doped graphene monolayers as promising metal-free catalysts for N2O reduction: A DFT study Mehdi D. Esrafili (2018)

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

Chloropicrin sensor based on the pristine BN nanocones: DFT studies , Roghaye Moladust, Morteza Mousavi Khoshdel, Mehdi D. Esrafili, Akram Hosseinian, Ladan Edjlali (2018)

The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules , Mehdi D. Esrafili, Eric Neyts (2018)

Al or Si decorated graphene-oxide: A promising material for capture and activation of ethylene and acetylene Mehdi D. Esrafili, Leila Dinparast (2018)

NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study Mehdi D. Esrafili (2018)

Metal-Free Reduction of NO over a Fullerene-like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations Mehdi D. Esrafili, Hadi Abdollahpour, (2018)

The strengthening effect of a halogen, chalcogen or pnicogen bonding on halogen-π interaction: A comparative ab initio study Mehdi D. Esrafili, Parisa Mousavian (2018)

The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone: Density functional studies , Roghaye Moladust, Morteza Mousavi Khoshdel, Mehdi D. Esrafili, Akram Hosseinian, Ladan Edjlali (2018)

Anionic tetrel bonds: An ab initio study Mehdi D. Esrafili, Soheila Asadollahi, Parisa Mousavian (2018)

Mutual influence between triel bond and cation-π interactions: An ab initio study Mehdi D. Esrafili, Parisa Mousavian (2017)

Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study , Elaheh Ahmadi, Sima Aliabadi, Mehdi D. Esrafili, Akram Hosseinian (2017)

N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study Mehdi D. Esrafili, (2017)

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

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

A DFT study on the catalytic hydrogenation of CO2 to formic acid over Ti-doped graphene nanoflake Mehdi D. Esrafili, Leila Dinparast (2017)

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

New Page to Access Pyrazines and their Ring Fused Analogues: Synthesis from N-Propargylamines , Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili (2017)

A hard sphere fluid with quantum correction in nanospherical pores: A DFT study Abbas Helmi, Mehdi D. Esrafili (2017)

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

Carbene–aerogen bonds: an ab initio study Mehdi D. Esrafili, Ayda Sabouri (2017)

The enhancing effect of a cation-π interaction on the cooperativity of halogen bonds: A computational study Mehdi D. Esrafili, Soheila Asadollahi (2017)

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

Healing of a carbon-vacancy defect in silicon carbide nanotubes by CO molecules: A DFT study Mehdi D. Esrafili, (2017)

An ab initio study on anionic aerogen bonds Mehdi D. Esrafili, Fariba Mohammadian-Sabet (2017)

Tuning of carbon bonds by substituent effects: An ab initio study 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 Mehdi D. Esrafili, (2016)

Halide ion-driven self-assembly of Zn(II) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study Ghodrat Mahmoudi, Farhad Akbari Afkhami, Himanshu Sekhar Jena, , Mehdi D. Esrafili, Alexander M. Kirillov, Masoumeh Servati Gargari, Kristof Van Hecke, Piotr Garczarek (2016)

Catalytic dehydrogenation of hydrazine borane on pristine and Al-embedded boron nitride nanotubes Mehdi D. Esrafili, Fariba Mohammadian-Sabet, (2016)

A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy , Mehdi D. Esrafili, , Manzarbanou Asnaashariisfahani, Saeideh Yahyaei, Ali Khani (2016)

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

Single-electron aerogen bonds: Do they exist? Mehdi D. Esrafili, Fariba Mohammadian-Sabet, (2016)

A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts Mehdi D. Esrafili, , Hadi Abdollahpour (2016)

New page to access pyridine derivatives: synthesis from N -propargylamines , Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili (2016)

A DFT study on SO3 capture and activation over Si- or Al-doped graphene Mehdi D. Esrafili, , (2016)

Cooperativity in bifurcated lithium-bonded complexes: A DFT study , Forough Rezaie, Mehdi D. Esrafili (2016)

Oxidation of CO by N2O over Al- and Ti-doped graphene: a comparative study Mehdi D. Esrafili, Fariba Mohammadian-Sabet, (2016)

A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets , 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 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 Mehdi D. Esrafili, , , (2016)

A density functional theory study on adsorption and decomposition of acetic acid over silicon carbide nanotubes Mehdi D. Esrafili, , Roghaye Nurazar (2016)

Microsolvation of CH+ in helium: An ab initio study , Behnia Sadat Mirhoseini, Mehdi D. Esrafili (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 Mehdi D. Esrafili, Soheila Asadollahi (2016)

Substituent effects on geometry and bonding properties of asymmetric bifurcated pnicogen bonds: A theoretical study Mehdi D. Esrafili, Fariba Mohammadian-Sabet (2016)

Cooperativity of tetrel bonds tuned by substituent effects Mehdi D. Esrafili, Fariba Mohammadian-Sabet (2016)

Pd-embedded graphene: An efficient and highly active catalyst for oxidation of CO Mehdi D. Esrafili, , Roghaye Nurazar (2016)

A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene Mehdi D. Esrafili, , Roghaye Nurazar (2016)

Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study 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) Mehdi D. Esrafili, Mehdi D. Esrafili, (2015)

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

Sn-embedded graphene: An active catalyst for CO oxidation to CO2? Mehdi D. Esrafili, (2015)

Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8and (OCSe)2–8 Mehdi D. Esrafili, Mehdi D. Esrafili (2015)

A computational investigation of oxygen reduction reaction mechanisms on Si- and Aldoped graphene: A comparative study Mehdi D. Esrafili, (2015)

Application of Si-Doped Graphene as a Metal-Free Catalyst for Decomposition of Formic Acid: A Theoretical Study Mehdi D. Esrafili, Mehdi D. Esrafili, (2015)

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

Substituent Effects on Cooperativity Between Lithium Bonds Mehdi D. Esrafili, Mehdi D. Esrafili, , Mehdi D. Esrafili (2015)

Substituent Effects on Cooperativity Between Lithium Bonds Mehdi D. Esrafili, Mehdi D. Esrafili, , Mehdi D. Esrafili (2015)

A DFT study of pyrazine derivatives and their Fe complexes in corrosion inhibition process , , , , Mehdi D. Esrafili, , (2015)

Mutual influence between anion– and pnicogen bond interactions:The enhancement of P· · ·N and P· · ·O interactions by an anion– bond Mehdi D. Esrafili, Mehdi D. Esrafili, (2015)

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

Does single-electron chalcogen bond exist? Some theoretical insights 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 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 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) Mehdi D. Esrafili, Mehdi D. Esrafili, (2015)

Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study Mehdi D. Esrafili, , Mehdi D. Esrafili, (2015)

Theoretical study on cooperative interplay between anion–π and chalcogen-bonding interactions Mehdi D. Esrafili, , Mehdi D. Esrafili, (2015)

Metal-Free Decomposition of Formic Acid on Pristine and Carbon-Doped Boron Nitride Fullerene: A DFT Study Mehdi D. Esrafili, Mehdi D. Esrafili (2015)

Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube Mehdi D. Esrafili, Mehdi D. Esrafili, , (2015)

Adsorption and decomposition of formamide over zigzag (n,0) silicon-carbide nanotubes (n = 5–7): Investigation of curvature effects Mehdi D. Esrafili, Mehdi D. Esrafili, (2015)

Enhancement effect of lithium bonding on the strength of π-hole interactions in O 2S···NCLi···NCX and O2S···CNLi···CNX complexes (X = H, F, CN, OH and CH3) Mehdi D. Esrafili, Mehdi D. Esrafili (2015)

Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study Mehdi D. Esrafili, Mehdi D. Esrafili (2015)

Intriguing properties of unusual silicon nanocrystals , , , Mehdi D. Esrafili, , (2015)

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

Characterization of halogen···halogen interactions in crystalline dihalomethane compounds CH2Cl2,CH2Br2and CH2I2): a theoretical study Mehdi D. Esrafili, , (2014)

Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y = H, CN, NC and X = H, CN, NC, OH, NH2, CH3): A theoretical study Mehdi D. Esrafili, , (2014)

A density functional theory study on the adsorption and decomposition of methanol on B12N12fullerene-like nanocage Mehdi D. Esrafili, Mehdi D. Esrafili (2014)

A theoretical study of substitution effects on halogen–π interactions Mehdi D. Esrafili, Gholam Reza Mahdavinia, , (2014)

Interplay and competition between the lithium bonding and halogen bonding:R3C···XCN···LiCN and R3C···LiCN···XCN as a working model (R=H, CH3;X=Cl, Br) , , 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) , , Mehdi D. Esrafili (2014)

Cooperative effects in hydrogen bond and pnicogen bond: a comparative study Mehdi D. Esrafili, Mehdi D. Esrafili (2014)

A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes Mehdi D. Esrafili, Mehdi D. Esrafili (2014)

A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)2–7 and (FNC)2–7clusters Mehdi D. Esrafili, Saleh Shahabivand (2014)

Efficient dehydrogenation of formic acid using Al12N12nanocage: A DFT study Mehdi D. Esrafili, Mehdi D. Esrafili (2014)

A DFT study on the possibility of using boron dehydrogenation catalyst for methanol Mehdi D. Esrafili, 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) Mehdi D. Esrafili, (2014)

Synthesis of the glycoluril derivatives by the HZSM-5 nanozeolite as a catalyst , Mehdi D. Esrafili, , (2014)

Methylamine adsorption and decomposition on B12N12nanocage: A density functional theory study Mehdi D. Esrafili, 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) 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 Mehdi D. Esrafili, (2014)

A theoretical study on surface reactivity of fluorinated (n,0) and (n,n) carbon nanotubes (n=3–6) Mehdi D. Esrafili, Mehdi D. Esrafili (2014)

Mutual influence between conventional and unconventional lithium bonds 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 Mehdi D. Esrafili, Mehdi D. Esrafili, (2014)

Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation Mehdi D. Esrafili, Mehdi D. Esrafili (2014)

Substituent effects on cooperativity of pnicogen bonds Mehdi D. Esrafili, , 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) Mehdi D. Esrafili, (2014)

An ab initio study on the concerted interaction between chalcogen and pnicogen bonds Mehdi D. Esrafili, , Mehdi D. Esrafili, , (2014)

Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study Mehdi D. Esrafili, Mehdi D. Esrafili (2014)

Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects Mehdi D. Esrafili, Mehdi D. Esrafili, , (2013)

One-pot synthesis, FT-IR and density functional method (DFT) studies on N-benzyl-N-ethyl-N-[5-nitro-2-(1,1,3,3-Tetramethylbutylamino)-1-benzofuran-3-yl]amine , , Mehdi D. Esrafili (2013)

The response of selected isomers of B80 buckyball toward NH3 adsorption: a density functional theory investigation , , , Mehdi D. Esrafili, (2013)

Theoretical study of the interplay between halogen bond and lithium–p interactions: Cooperative and diminutive effects Mehdi D. Esrafili, , Mehdi D. Esrafili, (2013)

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

Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study Mehdi D. Esrafili, , (2013)

HRgCN and HRgNC as halogen bond acceptors (Rg = Kr and Xe): A theoretical study upon strength and nature of halogen nitrogen and halogen carbon interactions Mehdi D. Esrafili, Saleh Shahabivand, (2013)

Cooperative effects in cyclic LiCN and HCN clusters: A comparative study Mehdi D. Esrafili, , (2013)

Cooperative effects in pnicogen bonding: (PH2F)2–7and (PH2Cl)2–7clusters Mehdi D. Esrafili, , (2013)

A DFT investigation on hydrogen- and halogen-bonding interactions in dichloroacetic acid: application of NMR-GIAO and Bader theories Mehdi D. Esrafili (2013)

A DFT study on electronic structure and local reactivity descriptors of pristine and carbon-substituted AlN nanotubes Mehdi D. Esrafili (2013)

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

Nitrogen-doped (6, 0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors 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 Mehdi D. Esrafili, (2013)

Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective Mehdi D. Esrafili, (2013)

Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X=F,Cl,Br and I) Mehdi D. Esrafili, Mehdi D. Esrafili, (2013)

Investigation of H-bonding and halogen-bonding effectsin dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis Mehdi D. Esrafili (2012)

A theoretical investigation on the nature of Cl...N and Br...N halogen bonds in FAArAX NCY complexes (X = Cl, Br and Y = H, F, Cl, Br, OH, NH2, CH3 and CN) Mehdi D. Esrafili, (2012)

A theoretical study on bonding and energy aspects of LnL3Y 3 and [LnL3 H2O]3Y complexes (Ln^La, Eu, Gd, L u; L^b-diketone, b-dithioketone, b-diphosphine oxide) Mehdi D. Esrafili, (2012)

DFT study of 17O, 1H and 13C NMR chemical shifts in two forms of native cellulose, Iα and Iβ Mehdi D. Esrafili, (2012)

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, (2011)

Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPTand QTAIM study Mehdi D. Esrafili (2011)

Characterization of Intermolecular Interactions in Crystalline Aspirin: A Computational NQR Study Mehdi D. Esrafili, (2011)