Mehdi D. Esrafili

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)

Ca functionalized N-doped porphyrin-like porous C60 as an efficient material for storage of molecular hydrogen 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)

Effects of B and N doping/codoping on the adsorption behavior of C60 fullerene towards aspirin: A DFT investigation , , Mehdi D. Esrafili (2021)

Exploring the structural and transport properties of glyceline DES-Based boron nitride nanotube Nanofluid: The effects of nanotube diameter , Mehdi D. Esrafili, , (2021)

Single Al atom anchored on defective MoS2: An efficient catalytic site for reduction of greenhouse N2O gas by CO or C2H4 molecule Mehdi D. Esrafili, , Parisa Mousavian (2021)

Catalytic role of graphitic nitrogen atoms in CO oxidation reaction over N-containing graphene: a first-principles mechanistic evaluation Mehdi D. Esrafili, Parisa Mousavian (2021)

Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations , Mehdi D. Esrafili, , (2021)

DFT study and electrochemical investigation of Fe3+ion interaction on chalcopyrite (0 0 1)-S and M (M = Cu, Fe) surfaces: A thermodynamic insights , , Mehdi D. Esrafili (2021)

Defect engineering-induced porosity in graphene quantum dots embedded metal-organic frameworks for enhanced benzene and toluene adsorption , , , , Mehdi D. Esrafili, Alimorad Rashidi, Omid Tavakoli, , (2021)

Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties , Mehdi D. Esrafili, , (2021)

DFT study of ferric ion interaction with passive layer on chalcopyrite surface: Elemental sulfur, defective sulfur and replacement of M2+(M=Cu and Fe) ions , Mehdi D. Esrafili, (2021)

Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization of liquid phases: Equilibrium & kinetic study Seyed Salar Meshkat, , Alimorad Rashidi, Omid Tavakoli, Mehdi D. Esrafili (2021)

Catalytic oxidation of CO using a silicon-coordinated carbon nitride fullerene Mehdi D. Esrafili, Hosein Hamadi (2021)

Si-doped C3N monolayers as efficient single-atom catalysts for reduction of N2O: a computational study Mehdi D. Esrafili, Safa Heydari (2020)

Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet , , Mehdi D. Esrafili (2020)

B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study Mehdi D. Esrafili, (2020)

NO reduction over Al-embedded MoS2 monolayer: A first-principles study Mehdi D. Esrafili, Safa Heydari (2019)

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

A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule Mehdi D. Esrafili, Safa Heydari, Leila Dinparast (2019)

An effective approach for tuning catalytic activity of C3N nanosheets: chemical-doping with the Si atom Mehdi D. Esrafili, Safa Heydari (2019)

Catalytic reduction of N2O over Si-embedded MoS2 monolayer: a single-atom catalyst approach Mehdi D. Esrafili (2019)

Experimental and density functional theory study on humidity sensing properties of copper phthalocyanine (CuPc) Amir Farzaneh, Mehdi D. Esrafili, SALIH OKUR (2019)

Development of TiO2 nanofibers based semiconducting humidity sensor:adsorption kinetics and DFT computations Amir Farzaneh, Mehdi D. Esrafili, Omer Mermer (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 Adnan Ali Khan, Mehdi D. Esrafili, Aziz Ahmed, Emily Hull, Rashid Ahmad, Iftikhar Ahmad, Saeed Ullah Jan (2019)

Tuning the surface chemistry and porosity of waste-derived nanoporous materials toward exceptional performance in antibiotic adsorption: Experimental and DFT studies , , , , Omid Tavakoli, , , Mehdi D. Esrafili, Alimorad Rashidi (2019)

Carbon-doped boron nitride nanosheets as highly sensitive materials for detection of toxic NO and NO2 gases: A DFT study Mehdi D. Esrafili, Farzad Arjomandi Rad (2019)

B-doped C3N monolayer: A robust catalyst for oxidation of carbon monoxide Mehdi D. Esrafili, Safa Heydari (2019)

Catalytic reduction of nitrous oxide over boron-doped C3N monolayers: A DFT study Mehdi D. Esrafili, Safa Heydari (2019)

A DFT study on the potential application of Si@C24N24 porous fullerene as an innovative and highly active catalyst for NO reduction Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili (2019)

A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheets Mehdi D. Esrafili, Soheila Asadollahi, Safa Heydari (2019)

C59X Heterofullerenes (X = N, B, Si, P and S) as Catalysts for Reduction of N2O: A Comparative DFT Study Mehdi D. Esrafili, Safa Heydari (2019)

CO catalytic oxidation over C59X heterofullerenes (X=B, Si, P, S): A DFT study Mehdi D. Esrafili, Safa Heydari (2019)

N2O reduction over a porous Si-decorated carbon nitride fullerene: 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)

Oxidation of SO2 over C-doped boron nitride nanosheets: The role of C-doping, and solvent effects Mehdi D. Esrafili (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)

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 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)

Pnicogen–pnicogen interactions in O2XP:PH2Y complexes (X= H, F, CN; Y = H, OH, OCH3, CH3, NH2) Mehdi D. Esrafili, (2015)

r-Hole bond tunability in YO 2 X 2 :NH 3 and YO 2 X 2 :H 2 O complexes (X 5 F, Cl, Br; Y 5 S, Se): trends and theoretical aspects Mehdi D. Esrafili, Fariba Mohammadian-Sabet (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)

Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties 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)

An ab initio investigation of chalcogen–hydride interactions involving HXeH as a chalcogen bond acceptor Mehdi D. Esrafili, Fariba Mohammadian-Sabet, (2015)

An ab initio study on chalcogen–chalcogen bond interactions in cyclic (SHX)3 complexes (X= F, Cl, CN, NC, CCH, OH, OCH3, NH2) Mehdi D. Esrafili, (2015)

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

Effect of cation–π interaction on lithium and halogen bonds: a comparative study Mehdi D. Esrafili, (2015)

Si-embedded boron-nitride nanotubes as an efficient and metal-free catalyst for NO oxidation 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)

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)

Carbon-Doped (6,0) Single-Walled Boron-Phosphide Nanotubes: A DFT Investigation of Electronic Structure, Surface Electrostatic Potential and QTAIM Analysis Mehdi D. Esrafili (2015)

The interaction energies between glycoluril clip and thiophenol derivatives using density functional theory calculations , Mehdi D. Esrafili, , (2015)

Theoretical study of the complementarity in halogen–bonded complexes involving nitrogen and halogen as negative sites 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) 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)

Synthesis, structural characterization and DFT calculations of a new one-dimensional diorganotin(IV) derivative ofN-isonicotinyl phosphoramide , , , Mehdi D. Esrafili, (2014)

A DFT study on doping assisted changing of B80electronic structure: Promising candidates for NH3sensor , , Mehdi D. Esrafili, (2014)

Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogen bondings in ternary complexes of NaC3N with HMgH and HCN (HNC) , , , Mehdi D. Esrafili (2014)

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

A density functional study of silicon fuller eneendohedral X@Si20F20 and exohedralX-Si20F20 (X¼O2 , S2 , Se2 ) complexes Mehdi D. Esrafili, , (2014)

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

Enhanced chemiluminescence of the luminol–KMnO4 system by CuO nanosheets and its application for determination of meropenem in water and human serum , , , Mehdi D. Esrafili, Mortaza Iranifam, (2014)

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

A DFT Study of Hydrogen Adsorption on Ln@B16N16Fullerene-Like Nanocage (Ln: La, Gd and Lu) Mehdi D. Esrafili, , (2014)

Electronic structure and surface reactivity of BC3 nanotubes from first-principle calculations 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)

CNXeCl andCNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions Mehdi D. Esrafili, (2014)

A Computational Study of 1:1 and 1:2 Complexes of Naphthalene with Dimethyl Ether , , 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)

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)

A Theoretical Survey on Strength and Characteristics of F···F, Br···O and Br···Br Interactions in Solid Phase Mehdi D. Esrafili, (2013)

A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline Mehdi D. Esrafili (2013)

Nitrogen-doping improves surface reactivity of carbon nanocone Mehdi D. Esrafili, Gholam Reza Mahdavinia (2013)

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

Competition and interplay between the lithium bonding and hydrogen bonding: R3C···HY···LiYand R3C···LiY···HY triads as a working model (R=H, CH3; Y=CN, NC) Mehdi D. Esrafili, , (2013)

A quantum chemistry study on surface reactivity of pristine and carbon-substituted Al Nnanotubes Mehdi D. Esrafili, , , (2013)

A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube Mehdi D. Esrafili (2013)

Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC , Mehdi D. Esrafili (2013)

Nitrogen-doped (6,0) and (4,4) single-walled SiC nanotubes: A DFT study on surface reactivity and NMR parameters Mehdi D. Esrafili, , (2013)

A DFT investigation on basis set size and hydrogen-bonding effects on 17O and 2H NQR parameters 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 Mehdi D. Esrafili (2013)

Characteristics and nature of the halogen-bonding interactions between CCl3F and ozone: a supermolecular and SAPT study Mehdi D. Esrafili, , (2013)

Toward understanding the role of water molecules in the uptake of nitrosyl hydride by sulfuric acid aerosols: A computational study , Mehdi D. Esrafili (2013)

Revealing substitution effect on the strength and nature of halogen-hydride interactions: a theoretical study Mehdi D. Esrafili, (2013)

Investigation into the nature of interactions in aspirin–water clusters including SAPT, AIM and NBO theories 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)

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

A theoretical investigation on geometry and electronic structure of small FemSn nanoclusters (1 m,n 4) 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 , , Mehdi D. Esrafili (2012)

Symmetry-adapted perturbation theory study forsome magnesium complexes Mehdi D. Esrafili, (2012)

Intra- and inter-molecular interactions in salicylic acid — Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis Mehdi D. Esrafili (2011)

A theoretical investigation of hydrogen bonding effects on oxygen and hydrogen chemical shielding tensors of aspirin 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 Mehdi D. Esrafili, (2011)