• نام : مهدی
• نام خانوادگي:  اسرافیلی دیزجی
• محل تولد:آذربایجان شرقی،شهرستان   شبستر
• تاريخ تولد: 1/6/1360
• وضعیت تاهل: متاهل دارای دو فرزند

 
 

  برخی مقالات چاپ شده در مجلات خارجی ISI)):

 
 
 
The enhancing effect of a cation-π interaction on the cooperativity of halogen bonds: A computational study
Mehdi D. Esrafili, Soheila Asadollahi, Journal of Molecular Modeling (in press).
 
Cooperativity between the hydrogen bonding and σ-hole interaction in linear NCX···(NCH)_n=2-5 and O₃Z···(NCH)_n=2-5 complexes (X=Cl, Br; Z=Ar, Kr): A comparative study
Mehdi D. Esrafili, Hossein Kiani, Canadian Journal of Chemistry (in press)
The effect of hydrogen-bonding cooperativity on the strength and properties of σ-hole interactions: An ab initio study
Mehdi D. Esrafili, Mahshad Vakili, Molecular Physics (in press).
 
A structural study of fentanyl by DFT calculations, NMR and IR Spectroscopy
Zahra Asadi, Mehdi D. Esrafili, Esmail Vessally, Marzbanu Asnaashari, Saeideh Yahyaei, Ali Khani, Journal of Molecular Structure, 2017, 1128, 552-562
 
An ab initio study on properties of cationic chalcogen bonds in XF₂Y+•••NCZ (X=H, CN, F; Y= S, Se; Z=H, Cl, Br) complexes
Mehdi D. Esrafili, Soheila Asadollahi, Journal of Sulfur Chemistry 2017, 38, 83-97.
An ab initio study on substituent and cooperative effects in bifurcated fluorine bonds
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Esmail Vessally, Molecular Physics 2017, 11, 278-287.
 
N₂O + SO₂ reaction over Si- and C-doped boron nitride nanotubes: A comparative DFT study
Mehdi D. Esrafili, Nasibeh Saeidi, Applied Surface Science, 2017, 403, 43-50
 
Healing of a carbon-vacancy defect in silicon carbide nanotubes by CO molecules: A DFT study
Mehdi D. Esrafili, Nasibeh Saeidi, Chemical Physics Letters 2017, 671, 49-55
 
Catalytic decomposition of hydrazine borane over pristine and Al-embedded boron nitride nanotubes: A DFT study
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Parisa Nematollahi, International Journal of Hydrogen Energy, 2016, 41, 20172-20184
 
An ab initio study on anionic aerogen bonds
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Chemical Physics Letters 2016, 667, 337-344
 
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, Esmail Vessally, Molecular Physics 2016, 114, 3265 - 3276
 
Single-electron aerogen bonds: Do they exist?
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Mohammad Solimannejad, Chemical Physics Letters 2016, 659, 196-202
 
Exploring ‘‘aerogen–hydride” interactions between ZOF₂ (Z = Kr, Xe) and metal hydrides: An ab initio study
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Chemical Physics Letters 2016, 654, 23-28
Catalytic activity of silicon carbide nanotubes and nanosheets for oxidation of CO: a DFT study
Parisa Nematollahi, Mehdi D. Esrafili, New Journal of Chemistry, 2016, 40, 2775
 
New route to 1,4-oxazepane and 1,4-diazepane derivatives: synthesis from N –propargylamines
 
Esmail Vessally, Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili, RSC Advances, 2016, 6, 99781
 
Symmetric bifurcated halogen bonds: Substituent and cooperative effects
Mehdi D. Esrafili, Esmail Vessally, Mohammad Solimannejad, Molecular Physics 2016, 114, 3610-3619
Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N₂O   reduction
Mehdi D. Esrafili, Fahimeh Sharifi, Parisa Nematollahi, Applied Surface Science, 2016, 387, 454-460
 
A DFT study on the N₂O reduction by CO molecule over silicon carbide nanotubes and nanosheets
Parisa Nematollahi, Mehdi D. Esrafili, RSC Advances, 2016, 9, 59091
 
New page to access pyridine derivatives: synthesis from N –propargylamines
Esmail Vessally, Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili, RSC Advances, 2016, 6, 71662
 
Oxidation of CO by N₂O over Al- and Ti-doped graphene: a comparative study
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Parisa Nematollahi, RSC Advances, 2016, 6, 64832
A comparative theoretical study of CO oxidation reaction by O₂ molecule over Al- or Si-decorated graphene oxide
Mehdi D. Esrafili, Fahimeh Sharifi, Parisa Nematollahi, Journal of Molecular Graphics and Modeling, 2016, 69, 8-16
 
Insight into the intermolecular interactions in the NF₃–HSO system: A computational study
Esmail Vessally, Akram Hosseinian, Ladan Edjlali, Mehdi D. Esrafili, Sattar Arshadi, Journal of Sulfur Chemistry 2016, 37, 674-682
 
Novel routes to quinoline derivatives from N-propargylamines
Esmail Vessally, Akram Hosseinian, Ladan Edjlali, Ahmadreza Bekhradnia, Mehdi D. Esrafili, RSC Advances, 2016, 6, 49730
 
Cooperativity in bifurcated lithium-bonded complexes: A DFT study
Mohammad Solimannejad, Forough Rezaei, Mehdi D. Esrafili, Chemical Physics Letters 2016, 657, 195-198
 
Tuning of carbon bonds by substituent effects: An ab initio study
Mehdi D. Esrafili, Hossein Kiani, Fariba Mohammadian-Sabet, Molecular Physics 2016, 114, 3658-3668
The mutual influence of Y···N and H···H interactions in XHY···NCH···HM complexes (X=F, Cl, Br; Y=S, Se; M=Li, Na, BeH, MgH): Tuning of the chalcogen bond by dihydrogen bond interaction
Mehdi D. Esrafili, Soheila Asadollahi and Yousef Dadban Shahamat, Canadian Journal of Chemistry 2016, 94, 567–573.
The competition between chalcogen and halogen bonds in YOX₄:NH₃ complexes: An ab initio investigation
Mehdi D. Esrafili, Soheila Asadollahi, Structural Chemistry, 2016, 27,1439–1447
 
A theoretical evidence for cooperative enhancement in aerogen-bonding interactions: Open-chain clusters of KrOF₂ and XeOF₂
Mehdi D. Esrafili, Esmail Vessally, Chemical Physics Letters 2016, 662, 80-85
 
The healing of B- or N-vacancy defective BNNTs by using CO molecule: a DFT study
Mehdi D. Esrafili, Nasibeh Saeidi, Parisa Nematollahi, New Journal of Chemistry, 40, 8024
 
A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts
Mehdi D. Esrafili, Parisa Nematollahi, Hadi Abdollahpour, Applied Surface Science 2016, 378, 418–425
Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study
Mehdi D. Esrafili, Zakiyeh Amiri, Fatemeh Shankal, Molecular Physics 2016, 114, 2315-2324
 
A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene
Mehdi D. Esrafili, Parisa Nematollahi, Roghaye Nurazar, RSC Advances, 2016, 6, 17172
 
A DFT/TD-DFT study on the adsorption of aspirin over pristine and Al-doped B12N12 fullerene-like nanocage
Esmail Vessally, Mehdi D. Esrafili, Parisa Nematollahi, Roghaye Nurazar, AhmadReza Bekhradnia, Structural Chemistry (in press)
 
Pd-embedded graphene: an efficient and highly active catalyst for oxidation of CO
Mehdi D. Esrafili, Parisa Nematollahi, Roghaye Nurazar, Superlattices and Microstructures 2016, 96, 164-173.
A DFT study on SO₃ capture and activation over Si- or Al-doped graphene
Mehdi D. Esrafili, Nasibeh Saeidi, Parisa Nematollahi, Chemical Physics Letters 2016, 658, 146-151
 
Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O 3 Z···NCX···NCY (Z = Ar, Kr,Xe; X = Cl, Br, I; Y = H, F, OH) complexes
Mehdi D. Esrafili, Soheila Asadollahi, Molecular Physics 2016, 114, 2177-2186
 
 
Substituent effects on geometry and bonding properties of asymmetric bifurcated pnicogen bonds: A theoretical study
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Chemical Physics Letters 2016, 650, 52-56
 
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, Mahshad Vakil, Majid Javaheri & Hamid Reza Sobhi, Molecular Physics, 114, 1974-1982.
 
Investigation of Substituent Effects in Aerogen-Bonding Interaction Between ZO 3 (Z=Kr, Xe) and Nitrogen Bases
Mehdi D. Esrafili, Soheila Asadollahi, Mahshad Vakili, International Journal of Quantum Chemistry 2016, 116, 1254–1260
 
An ab initio study on the nature of intermolecular interactions in pnicogen-bonded complexes with carbene as an electron donor
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Molecular Physics 2016, 114, 2115-2122
 
Structural and photophysical characterization of Mono and Binuclear Cu(I) complexes based on carbohydrazones: a combined experimental and theoretical study
Khodayar Gholivand, Kaveh Farshadpour, Akram Gholami, Mehdi D. Esrafili, CrystEng Comm, 2016, 18, 2873–2884
 
A novel multicomponent reaction between amino acids, aromatic aldehydes and p-toluenesulfonylmethyl isocyanide: an efficient and green one-pot synthesis using nanosilica
Ladan Edjlali, Esmaeil Vessally, Zahra Jafari & Mehdi D. Esrafili Green Chemistry Letters and Reviews 2016, 9, 13–19
Cationic P•••N interaction in XH3P+•••NCY complexes (X=H, F, CN, NH2, OH; Y=H, Li, F, Cl) and its cooperativity with hydrogen/lithium/halogen bonds
Mehdi D. Esrafili, Soheila Asadollahi, Journal of Molecular Graphics and Modelling 2016, 64, 131–138
 
Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: do single-electron triel bonds exist?
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Structural Chemistry, 2016, 27, 1157–1164
 
Cooperativity of tetrel bonds tuned by substituent effects
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Molecular Physics 2016, 114, 1528-1538
 
An ab initio study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X=F, Cl, CCH, COH, CH3, OH, OCH3, and NH2)
Mehdi D. Esrafili, Hossein Akhgarpour, Molecular Physics 2016, 114, 1847-1855
 
Si-doped graphene: A promising metal-free catalyst for oxidation of SO₂
Mehdi D. Esrafili, Nasibeh Saeidi, Parisa Nematollahi, Chemical Physics Letters 2016, 649, 37-43
Ambient carbon dioxide capture by different dimensional AlN nanostructures: A comparative DFT study
Parisa Nematollahi, Roghaye Nurazar, Mehdi D. Esrafili, Supperlattices and Microstructures, 2016, 96, 164-173
 
An ab initio study on cationic chalcogen bond interactions between F_3-nH_nS⁺ (n=0-2) and nitrogen bases
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Chemical Physics Letters 2016, 645, 32-37.
 
Can Si-embedded boron nitride nanotubes act as a favorable metal-free catalyst for CO oxidation by N₂O?
Mehdi D. Esrafili , Nasibeh Saeidi, Parisa Nematollahi, RSC Advances 2015, 5, 100290
 
Microsolvation of NO₂+ in helium: An ab initio study of NO₂⁺-Hen (n ≤ 7)
Mohammad Solimannejad, Fatemeh Mohammadian, Mehdi D Esrafili, Physical Chemistry Research 2016, 4, 109-117.
 
A comparative study of CO oxidation reaction on nitrogen‐and phosphorous‐embedded graphene
 
Mehdi D. Esrafili, Ramin Mohammad-Valipour, Seyed Morteza Mousavi-Khoshdel, Parisa Nematollahi, ChemPhysChem 2015, 16, 3719 – 3727.
 
Tuning tetrel bonds via cation-π interactions: An ab initio study on concerted interaction in M⁺–C₆H₅XH₃–NCY complexes (M=Li, Na, K; X=Si, Ge; Y=H, F, OH)
 
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Molecuar Physics 2016, 114, 83-91.
 
Chalcogen bonds formed through π-holes: SO₃ complexes with nitrogen and phosphorus bases
Mehdi D. Esrafili, Roghaye Nurazar, Molecuar Physics 2016, 114, 276-282.
 
Strengthening halogen∙∙∙halogen interactions by hydrogen and lithium bonds in NCM∙∙∙NCX∙∙∙YCH₃ and CNM∙∙∙CNX∙∙∙YCH₃ (M= H, Li and X,Y= Cl, Br) complexes: A comparative study
Mehdi D. Esrafili, Mahshad Vakili, Molecuar Physics 2016, 114, 325-332.
 
A comparative DFT study on surface reactivity of carbon and boron nitride nanotubes functionalized by carbonyl derivatives
Parisa Nematollahi, Mehdi D. Esrafili, Canadian Journal of Chemistry (Revised)
 
Tuning of chalcogen bonds by cation-π interactions: cooperative and diminutive effects
Mehdi D. Esrafili, Nasibeh Saeidi, Mohammad Solimannejad, Journal of Molecular Modeling (in press).
 
Chalcogen-chalcogen interactions in furan-YHX and thiophene-YHX complexes (X=F, Cl, Br; Y=S, Se): An ab initio study
 
Mehdi D. Esrafili, Nasibeh Saeidi, Mohammad Mehdi Baneshi, Bulletin of the Chemical Society of Japan (in press).
 
Homonuclear chalcogen−chalcogen bond interactions in complexes pairing YO3 and YHX molecules (Y=S, Se; X=H, Cl, Br, CCH, NC, OH, OCH₃): Influence of substitution and cooperativity
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, International Journal of Quantum Chemistry (in press).
 
Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF₂X (X=F,Cl, Br, I; Y=P, As) with ammonia: Competition between halogen and pnicogen bonds
Mehdi D. Esrafili, Nafiseh Mohammadirad, Structural Chemistry 2016, 27, 939–946
 
Intriguing properties of unusual silicon nanocrystals
Sergio Manzetti, Tian Lu, Hadi Behzadi, Mehdi D Esrafili, Ha-Linh Thi Le, Holger Vach, RSC Advances, 2015, 5, 78192-78208.
 
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
 
Farzaneh Fadaee, Mehdi Amirnasr, Krunoslav Prša, Philip Pattison, Noore Elahi Shaik, Henrik M Rønnow, Mehdi D. Esrafili, Arash A Omrani, Ahmad Amiri, Kurt Schenk, RSC Advances, 2015, 5, 59926-59934.
 
Pnicogen–pnicogen interactions in O₂XP:PH₂Y complexes (X= H, F, CN; Y= H, OH, OCH₃, CH₃, NH₂)
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Chemical Physics Letters 2015, 638, 122-127.
 
Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Chemical Physics Letters 2015, 634, 210-215.
 
A DFT study of pyrazine derivatives and their Fe complexes in corrosion inhibition process
Hadi Behzadi, Payman Roonasi, Mohammad Jafar Momeni, Sergio Manzetti, Mehdi D Esrafili, IB Obot, Mostafa Yousefvand, S Morteza Mousavi-Khoshdel, Journal of Molecular Structure 2015, 1086, 64-72.
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, Nafiseh Mohammadirad, Journal of Molecular Modeling 2015,  21, 176.
 
The interaction energies between glycoluril clip and thiophenol derivatives using density functional theory calculations
Fahimeh Gharakhani, Esmail Vessally, Mehdi D. Esrafili, Abdolvahab Seif, Journal of Sulfur Chemistry, 2015, 36 351-357.
 
Sn-embedded graphene: An active catalyst for CO oxidation to CO₂?
Mehdi D. Esrafili, Nasibeh Saeidi, Physica E 2015, 74, 382-387.
 
An ab initio investigation of chalcogen-hydride interactions involving HXeH as a chalcogen bond acceptor
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Structural Chemistry (in press)
 
The dual role of halogen, chalcogen, and pnictogen atoms as Lewis acid and base: Triangular XBr:SHX:PH₂X complexes (X= F, Cl, Br, CN, NC, OH, NH₂, and OCH₃)
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Mohammad Mahdi Baneshi, International Journal of Quantum Chemistry 2015, 115, 1580-1586.
 
Silicon carbide nanotubes: a novel catalyst for CO oxidation reaction by O2 molecule
Mehdi D. Esrafili, Parisa Nematollahi, New journal of Chemistry (submitted)
 
Microsolvation of CH⁺ in helium: An ab initio study
Mohammad Solimannejad, Behnia-Sadat Mirhosseini, Mehdi D. Esrafili, Journal of Theoreticl and Computational Chemistry (revised)
 
Cooperative effects between tetrel bond and other σ-hole bond interactions: A comparative investigation
Mehdi D. Esrafili, Roghaye Nurazar, Fariba Mohammadian-Sabet, Molecular Physics (in press)
 
Cooperative and substitution effects in enhancing strength of fluorine bonds by anion-π interactions
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Canadian Journal of Chemistry (revised)
 
Supramolecular assemblies of organotin(IV)-diphosphoryl adducts: Insights from X-rays and DFT
Khodayar Gholivand, Akram Gholami, Mehdi D. Esrafili, Kaveh Farshadfar, RSC Advances 2015, 5, 98610
A theoretical study on formation and competition of σ-hole interactions YO₂X₂:NH₃ and YO₂X₂:H₂O (Y=S, Se; X=F, Cl, Br)
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Structural Chemistry (in press)
 
Tetrel bond cooperativity in open-chain (CH₃CN)_2-7 and (CH₃NC)_2-7 clusters: An ab initio study
Mehdi D. Esrafili, Nafiseh Mohammadirad, Mohammad Solimannejad, Chemical Physics Letters 2015, 628, 16–20.
 
Interplay between hydrogen bond and single-electron tetrel bond: H₃C···COX₂···HY and H₃C···CSX₂···HY (X = F, Cl; Y = CN, NC) complexes as a working model
Zahra Rezaei; Mohammad Solimannejad; Mehdi D. Esrafili, Computational and Theoretical Chemistry (in press)
 
Adsorption and decomposition of formamide over zigzag silicon-carbide nanotubes: Investigation of curvature effects
Mehdi D. Esrafili,Roghaye Nurazar, Vahideh Masumi, Surface Science 2015, 637-638, 69-76.
 
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,Nafiseh Mohammadirad, Journal of Molecular Modeling 2015, 21, 176.
 
Prediction and characterization of a chalcogen···π interaction with acetylene as a potential electron donor in XHS···HCCH and XHSe···HCCH (X =F, Cl, Br, CN, OH, OCH3, NH2, CH3) complexes
Mehdi D. Esrafili, Fariba Mohammadian-Sabet,  Molecular Physics (submitted)
 
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, Fariba Mohammadian-Sabet, Chemical Physics Letters 2015, 628, 71-75.
 
A first-principles study on the adsorption behavior of methanol and ethanol on C₅₉Si heterofullerene
Mehdi D. Esrafili,Nafiseh Mohammadirad, Molecular Physics (submitted)
 
Si-embedded boron-nitride nanotubes as an efficient and metal-free catalyst for NO oxidation
Mehdi D. Esrafili, Nasibeh Saeidi, Superlattices and Microstructures 2015, 81, 7–15
 
Intrachain antiferromagnetic exchange in a 1D branched-chain built of two different copper(II) centres interlinked by End–On azido andphenoxo bridges: electron density map, electrochemical and magneticproperties
Farzaneh Fadaee, Mehdi Amirnasr, Krunoslav Prša, Philip Pattison, Henrik Rønnow, Kurt J. Schenk, M. D. Esrafili, RSC Advances (Revised)
 
Substituent effects in cooperativity of chalcogen bonds
Mehdi D. Esrafili,Nafiseh Mohammadirad, Molecular Physics (in press)
 
Exploring σ-hole bonding in XH₃Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: A “tetrel-hydride” interaction
Mehdi D. Esrafili, F. Mohammadian-Sabet, Journal of Molecular Modeling 2015, 21, 60.
 
Cooperative interaction between hydrogen bond and N•••Y interactions (Y=H, Li, F, Cl and Br): A comparative study
Zahra Fallah Ebrahimi, Mehdi D. Esrafili, Esmail Vessally, Canadian Journal of Chemistry 2015 93, 626-631
Does single-electron chalcogen bond exist?  Some theoretical insights
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Journal of Molecular Modeling 2015, 21, 65.
 
DFT calculations on the catalytic oxidation of CO over Si-doped boron-nitride nanotubes
Mehdi D. Esrafili, Nasibeh Saeidi, Structural Chemistry (in press)
A comparative study of oxygen reduction reaction mechanisms on Si- and Al-doped graphene
Mehdi D. Esrafili, Parisa Nematollahi, Advanced Material Letters 2015, 6, 527-530.
 
Mutual influence between anion-π and pnicogen bond interactions: The enhancement of P•••N and P•••O interactions by an anion-π bond
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Mohammad Solimannejad, Journal of Molecular Graphics and Modelling 2015, 57, 57, 99–105.
 
Theoretical study on cooperative interplay between anion–π and chalcogen-bonding interactions
Heshmat Allah Samimi, Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Hedayat Haddadi Molecular Physics 2015, 113, 1442-1450.
 
Theoretical study of formamide decomposition pathways on (6,0) silicon-carbide nanotubes
Mehdi D. Esrafili, Mojhgan Ghanbari, Roghaye Nurazar, Parisa Nematollahi, Journal of Molecular Modeling 2015, 21, 89.
 
Metal-free decomposition of formic acid on carbon doped boron nitride fullerene: A DFT study
Mehdi D. Esrafili,Roghaye Nurazar, Journal Cluster Sciences 2015, 26, 595-608.
 
Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study
Roghaye Nurazar, Zahra Fallah Ebrahimi, Mehdi D. Esrafili, Esmail Vessally, International Journal of Quantum Chemistry 2015, 115, 471–476.
 
An ab initio study on concerted interaction between pnicogen and chalcogen bonds
Bahman Mohammadian Asiabar, Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Hamid Reza Sobhi, Majid Javaheri, Journal of Molecular Modeling 2014, 20, 2545.
 
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
Z. Asadi, M.B. Asnaashariisfahani, E. Vessally, M.D. Esrafili, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2015, 140, 585–599.
 
Application of Si‐doped graphene as a metal‐free catalyst for decomposition of formic acid: A theoretical study
Mehdi D. Esrafili,Roghaye Nurazar, Esmail Vessally, International Journal of Quantum Chemistry 2015, 115, 1153–1160.
Hydrazine dehydrogenation on silicon-carbide nanotubes: A DFT study on the kinetic issue
Mehdi D. Esrafili,Vida Mokhtar-Teymuri, Roghaye Nurazar, Surface Science 2014, 632, 118-125.
 
Catalytic decomposition of ammonia over silicon-carbide nanotubes: A DFT study
Mehdi D. Esrafili,Roghaye Nurazar, Structural Chemistry 2015, 26, 799-807.
 
Effect of cation-π interaction on lithium and halogen bonds: A comparative study
Mehdi D. Esrafili,Nafiseh Mohammadirad, Molecular Physics 2015, 113, 711–718.
 
Cooperative effects in hydrogen bond and pnicogen bond: A comparative study
Mehdi D. Esrafili,F. Mohammadian-Sabet, Canadian Journal of Chemistry 2014, 92, 1151–1156.
Substituent effects on cooperativity of pnicogen bonds
Mehdi D. Esrafili,M. Ghanbari, F. Mohammadian-Sabet, Journal of Molecular Modeling 2014, 20, 2436.
 
Efficient dehydrogenation of formic acid using Al₁₂N₁₂ nanocage: A DFT study
Mehdi D. Esrafili, Roghaye Nurazar, Superlattices and Microstructures 2014, 75, 17.
 
Hydrogen generation from methylamine using silicon carbide nanotube as a dehydrogenation catalyst: A density functional theory study
Mehdi D. Esrafili,Roghaye Nurazar, Journal of Molecular Graphics and Modelling
2015, 55, 41–47
 
Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)_2-8 and (OCSe)_2-8
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Structural Chemistry 2015, 26, 199–206.
 
Cooperative effects in pnicogen bonding: (PH₂F)_2-7 and (PH₂Cl)_2-7 clusters
Mehdi D. Esrafili,Mahshad Vakili,Mohammad Solimannejad, Chemical Physics Letters2014, 609, 37–41
 
A DFT study on the possibility of using boron nitride nanotubes as a dehydrogenation catalyst for methanol
Mehdi D. Esrafili,Roghaye Nurazar, Applied Surface Science 2014, 314, 90.
 
Halogen bonds enhanced by σ-hole and π-hole interactions: A comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H₃N∙∙∙XCN∙∙∙SF₂ and H₃N∙∙∙XCN∙∙∙SO₂ complexes (X=F, Cl, Br and I)
Mehdi D. Esrafili,Mahshad Vakili, Journal of Molecular Modeling 2014, 20, 2291
 
Enhancement effect of lithium bonding on the strength of π-hole interactions in O₂S∙∙∙NCLi∙∙∙NCX and O₂S∙∙∙CNLi∙∙∙CNX complexes (X= H, F, CN, OH and CH₃)
Mehdi D. Esrafili,Fariba Mohammadian-Sabet, Molecular Physics 2015, 113, 95–103.
 
Triphenyltin(IV) adducts of diphosphoryl ligands: Structural, bonding, electronic and energy aspects from X-ray crystallography and DFT calculations
Khodayar Gholivand, Akram Gholami, Ali Asghar Ebrahimi Valmoozi, Sara Abolghasemi Tarei, Kurt J. Schenk, Farzaneh Fadaei Tirani, Mehdi D. Esrafili, RSC Advances 2015, 5, 17482.
 
Halogen bond interactions enhanced by sodium bonds: A theoretical evidence for cooperative and substitution effects in NCX∙∙∙NCNa∙∙∙NCY complexes (X=F, Cl, Br, I; Y=H, F, OH)
Mehdi D. Esrafili,Nafiseh Mohammadirad, Canadian Journal of Chemistry 2014, 92, 653-659.
 
Halogen bond interactions enhanced by charge-assisted hydrogen bond: An ab initio study
Mehdi D. Esrafili,Fariba Mohammadian-Sabet, Bulletin of the Chemical Society of Japan 2014, 87, 882-889.
 
Potential of C-doped boron nitride fullerene as dehydrogenation catalyst for methanol
Mehdi D. Esrafili,Roghaye Nurazar, Computational Materials Science 2014, 92, 172–177.
 
Synthesis of the glycoluril derivatives by the HZSM-5 nanozeolite as a catalyst
Esmail Vessally, Mehdi D. Esrafili, Zahra Alimadadi, Morteza Rouhani, Green Chemistry Letters and Reviews 2014, 7, 119 – 125
 
Cooperativity effects between σ-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,Mahshad Vakili, Molecular Physics 2014, 112, 2746–2752.
 
Methylamine adsorption and decomposition on B₁₂N₁₂ nanocage: A density functional theory study
Mehdi D. Esrafili, Roghaye Nurazar, Surface Science 2014, 626, 44–48.
 
CNXeCl and CNXeBr species as halogen bond donors: A quantum chemical study on the structure, properties, and nature of halogen•••nitrogen interactions
Mehdi D. Esrafili, Parisa Juyban, Journal of Molecular Modeling 2014, 20, 2203.
 
Cooperativity and diminutive interplay between the lithium bonding and halogen bonding in F₃CX•••YLi•••NCCN and F₃CX•••NCCN•••LiY complexes (X= Cl, Br;Y= CN, NC)
Mohammad Solimannejad, Elham Bayatimanesh, Mehdi D. Esrafili Physical Chemistry Research 2014, 2, 171-178.
 
Mutual interplay between pnicogen bond and dihydrogen bond in HMH···HCN···PH₂X (M=Be, Mg, Zn;X=H,F) complexes
Mehdi D. Esrafili,Parvin Fatehi, Mohammad Solimannejad, Theoretical and Computational Chemistry 2014, 1034, 1-6.
A density functional theory study on the adsorption and decomposition of methanol on B₁₂N₁₂ fullerene-like nanocage
Mehdi D. Esrafili, Roghaye Nurazar, Superlattices and Microstructures2014, 67, 54-60.
 
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)
Mohammad Solimannejad, Elham Bayatimanesh, Mehdi D. Esrafili Molecular Physics 2014, 112, 2058-2062.
 
A theoretical evidence for mutual influence between chalcogen and hydrogen/lithium/halogen bonds: Competition and interplay between π-hole and σ-hole interactions
Mehdi D. Esrafili, Fariba Mohammadian-Sabet and Mohammad Solimannejad, Structural Chemistry 2014, 25, 1197–1205.
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, Mahshad Vakili, Mohammad Solimannejad,Molecular Physics 2014, 112, 2078–2084.
 
A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes
Mehdi D. Esrafili,Roghaye Nurazar, Physica E 2014, 59, 223–229.
 
Influence of F-termination on surface reactivity of (n,0) and (n,n) carbon nanotubes (n=3-6): A comparative DFT study
Mehdi D. Esrafili,Roghaye Nurazar, Canadian Journal of Chemistry 2014, 92, 299-304.
 
Synthesis, structural characterization and DFT calculations of a new one-dimensional diorganotin (IV) derivative of N-isonicotinyl phosphoramide
 
Khodayar Gholivand, Foroogh Molaei, Maryam Rajabi, Mehdi D. Esrafili, Mahdieh Hosseini, Polyhedron2014, 71, 8-16.
Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites
Mehdi D. Esrafili, Mahshad Vakili, Mohammad Solimannejad, Journal of Molecular Modeling 2014, 20, 2101
Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogen bondings in ternary complexes of NaC3N with HMgH and HCN (HNC)
Mohammad Solimannejad, Mohaddeseh Rabbani, Amineh Ahmadi, Mehdi D. Esrafili Molecular Physics 2014, 112, 2017-2022.
 
Mutual influence between conventional and unconventional lithium bonds
Mehdi D. Esrafili,Parvin Fatehi, Mohammad Solimannejad, Journal of Molecular Graphics and Modelling 2014, 49, 129-137.
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, Parisa Juyban, Mohammad Solimannejad, Theoretical and Computational Chemistry 2014, 1027, 84.
 
Interplay and competition between the lithium bonding and halogen bonding: R₃C•••XCN•••LiCN and R3C•••LiCN•••XCN radical-molecule triads as a working model (R= H, CH₃; X= Cl, Br)
Mohammad Solimannejad, Zahra Rezaei, Mehdi D. Esrafili Molecular Physics2014, 112, 1783–1788.
On the strength and nature of intermolecular X···O interactions in CF 2 ClBr−O 3 complexes (X = F, Cl, Br): an ab initio investigation
Mehdi D. Esrafili, Mohammad Solimannejad, Canadian Journal of Chemistry 2014,92,33-39.
 
A computational study of 1:1 and 1:2 complexes of naphthalene with dimethyl ether
Mohammad Solimannejad, Zeinab Korkani, Mehdi D. Esrafili  Zeitschrift für Physikalische Chemie2014,  228, 115–125.
Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH₂Cl₂, CH₂Br₂ and CH₂I₂): A theoretical study
 
Mehdi D. Esrafili, Mahshad Vakili and Mohammad Solimannejad, Journal of Molecular Modeling2014, 20, 2102.
 
Cooperativity between fluorine-centered halogen bonds: Investigation of substituent effects
 
Mehdi D. Esrafili, Parvin Esmailpour, Fariba Mohammadian-Sabet and Mohammad SolimannejadJournal of Molecular Modeling2013, 19, 5625.
 
Substituent effects on cooperativity between lithium bonds
Mehdi D. Esrafili, Parvin Esmailpour, Fariba Mohammadian-Sabet and Mohammad Solimannejad, International Journal of Quantum Chemistry 2014, 114, 295–301.
 
Competition and interplay between the lithium bonding and hydrogen bonding in R₃C•••HY•••LiY and R₃C•••LiY•••HY triads  (R= H, CH₃; Y= CN, NC)
Mohammad Solimannejad, Zeinab Korkani, Mehdi D. Esrafili, Journal of Molecular Modeling 2013, 19, 5031.
A   DFT   study   on   doping   assisted   changing   of   B80 electronic   structure: Promising   candidates   for   NH₃ sensor
Aidin Bahrami, Sirous Yourdkhani, Mehdi D. Esrafili and Nasser L. Hadipour, Sensors and Actuators B2014, 191, 457–463.
Theoretical Study on Cooperative Effects between X···N and X···Carbene Halogen Bonds (X=F,Cl,Br and I)
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Parvin Esmailpour, Journal of Molecular Modeling 2013, 19, 4797-4804.
 
Cooperative effects in cyclic LiCN and HCN clusters: A comparative study
Mehdi D. Esrafili,Parvin Fatehi, Mohammad Solimannejad,Theoretical and Computational Chemistry2013, 1022, 115-120.
 
A theoretical study of substitution effect on halogen-π interactions
Mehdi D. Esrafili, Gholamreza Mahdavinia, Majid Javaheri, Hamidreza Sobhi, Molecular Physics 2014, 112, 1160–1166.
 
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
Esmail Vessally, Ehsan Fereyduni, Hana Shabrendi, Mehdi D. EsrafiliSpectrochimica Acta Part A:Molecular and Biomolecular Spectroscopy2013, 116, 67-73.
 
Theoretical study of the interplay between the halogen bond and the lithium-π bond interactions: Cooperative and diminutive effects
Mehdi D. Esrafili, Parvin Esmailpour Fariba Mohammadian-Sabet, Mohammad Solimannejad, Chemical Physics Letters 2013, 588, 47-50.
 
Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: A DFT study
Mohammad Alizadeh,Mehdi D. Esrafili, and Esmail Vessally, Journal of Molecular Modeling2013, 19, 4877-4886.
 
A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)_2-7 and (FNC)_2-7 clusters
Mehdi D. Esrafili, and Saleh Shahabivand Structural Chemistry 2014, 25, 403–408.
 
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, and Esmail Vessally, Theoretical and Computational Chemistry 2013, 1020, 1-6.
 
Revealing substitution effects on the strength and nature of halogen-hydride interactions: A theoretical study
Mehdi D. Esrafili, Mohammad Solimannejad, Journal of Molecular Modeling2013, 19, 3767-3777.
 
A theoretical survey on strength and characteristics of F···F, Br···O and Br···Br interactions in solid phase
Mehdi D. Esrafili, Mohammad Solimannejad, Physical Chemistry Research 2013, 1, 142-151.
 
Theoretical studies on the coupling interactions in H₂SO₄···HNO···(H₂O)_n (n =0-2) clusters : toward understanding the role of water molecules in the uptake of  HNO by sulfuric acid aerosols
 
Mohammad Solimannejad, Mohadeseh Rabani, Mehdi D. Esrafili,Theoretical and Computational Chemistry2013, 1017, 78-84.
 
Nitrogen-doping improves surface reactivity of carbon nanocnoe
Mehdi D. Esrafili and Gholamreza Mahdavinia,Superlattices and Microstructures 2013, 62, 140-148.
Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC Mohammad Solimannejad, Saber Ghafari, Mehdi D. Esrafili, Chemical Physics Letters2013, 577, 6-10.
A density functional study of endohedral silicon fullerene X@Si₂₀F₂₀ (X=O^2-, S^2-, Se^-2)
Hadi Behzadi, Mehdi D. Esrafili, Sergio Manzetti, Payman Roonasi,Physica E 2014, 56, 69-73.
 
A quantum chemistry study on surface reactivity of pristine and carbon-substituted AlN nanotubes
Amir Mahdaviani, Mehdi D. Esrafili, Ali Esrafili, Hadi Behzad, Physica E 2013, 53, 161.
 

 

 
مقالات ارائه شده در سمينارهای داخلی و بين المللی:
 
An ab initio and DFT calculation on crystal structure of chitosan using NMR chemical shielding and quadrupole coupling constants parameters.
9^th Iranian Physical Chemistry Seminar, Guilan University, 2006 (Oral)
 
Effects of H-Bonding interactions on NMR and NQR parameters of hydrogen, carbon and oxygen nuclei of anhydrous and 5/3 helix polymorphs of chitosan
3th Biophysical chemistry seminar, Tabriz University, 2006 (Poster)
 
Effects of hydrogen bonding Interactions on the 14N coupling tensors of N-acetyl-valine: A density functional theory study.
10^th Iranian Physical Chemistry Seminar, University of Isfahan, 2007 (Oral)
 
A theoretical study of ¹⁷O and ¹⁴N nuclear quadrupole tensors in the real crystalline structure of acetaminophen.
10^th Iranian Physical Chemistry Seminar, University of Isfahan, 2007 (Poster)
 
Electronic structure study on electric field gradient tensors of small Li clusters using densitu functional theory.
13^th Iranian Condensed Matter Seminar, University of Zanjan, 2007 (Poster)
 
The effects of NH…O=C hydrogen bond on the 17O and 14 nuclear quadrupole coupling constants: A DFT study
11^th Iranian Physical Chemistry Seminar, University of Ardebil, 2008 (Poster)
 
Symmetry-adapted perturbation theory interaction energy decomposition for some metal ligand interactions.
International Symposium on Molecular Theory for Real Systems, Kyoto University, Kyoto, 2010 (Poster)
 
A DFT investigation on atomic oxygen, O2 and O3 adsorption on (5,0) SWCNT
2th Nanotechnology Seminar, University of Razi, Kermanshah, 2008 (Oral)
 
How do phosphoreamides compete with phosphine oxides to complex Ln cations? Geometry, electronic and energy aspects at DFT level.
14^th Iranian Physical Chemistry Seminar, University of Tehran, 2011 (Poster)
 
The effect of core potential on the electronic structure of Ln complexes
14^th Iranian Physical Chemistry Seminar, University of Tehran, 2011 (Poster)
 
Small ligand binding to heme model compounds: A DFT and CASSCF study
14^th Iranian Physical Chemistry Seminar, University of Tehran, 2011 (Poster)
 
Hydrogen molecules adsorption on BNNTs.
⁴th Nanotechnology Seminar, Tarbiat Modares University, Tehran, 2009 (Oral)
 
First-principles study of ¹⁷O and ¹³C NMR chemical shifts in two forms of native cellulose: Cellulose Iα and cellulose-Iβ.
2th International Chemistry Seminar, University of Hamedan, Hamedan, 2011 (Poster)
 
Investigation of substitution effects in lanthanides M(X₂C=O)₂ complexes (M=La–Lu, X=H, F, Cl, Br, CN, OH, and CH₃)
2th International Chemistry Seminar, University of Hamedan, Hamedan, 2011 (Poster)
On the nature of Mg-L interactions (L= BF, CO, N₂, NH₃ and H₂O): A symmetric-adapted perturbation theory (SAPT) study
15^th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
A QTAIM study on carbon-doping at different sites of (8,0) BNNTs
15^th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
A comparative study of carbon, boron-nitride and silicon-carbide nanotubes based on surface electrostatic potential and QTAIM analysis
 
15^th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
A DFT study of hydrogen adsorption on Ln@B16N16 fullerene-like nanocluster (Ln: La, Gd and Ln)
15^th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
A theoretical study on bonding and energy aspects of [Ln(DOTA)]^-  and [Ln(DOTA).H₂O]^-  complexes (Ln=Eu³⁺, Ho³⁺)
15^th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
A DFTinvestigation on NMR spin-spin coupling constants in Ibuprofen drugs
15^th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
Theoretical Study of Cooperative effects in α-glycylglycine clusters
15^th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 Interaction of B₁₂N₁₂ with HCl: Ab initio-, QTAIM-, and NBO-Based study
Nano Confrence,  Sharif University, Tehran, Iran, 2013 (Poster)
 
A Theoretical Study on the Possibility of Using Boron Nitride Nanotubes as  Metal-Free Catalysts for Methanol Dehydrogenation
17^th Iranian Physical Chemistry Seminar, Khajeh Nasir University, 2014 (Poster)
Competition and Interplay between the Lithium Bonding and Hydrogen  Bonding: R 3 C...HY...LiY and R 3 C...LiY...HY Triads (R=H, CH 3 ; Y=CN, NC) as a  Working Model
17^th Iranian Physical Chemistry Seminar, Khajeh Nasir University, 2014 (Poster)
Interplay and Competition between the Lithium Bonding and Halogen Bonding:  R 3 C...XCN...LiCN and R 3 C...LiCN...XCN (R = H, CH 3 ; X = Cl, Br)   as a Working Model
17^th Iranian Physical Chemistry Seminar, Khajeh Nasir University, 2014 (Poster)
 
Mutual Influence between S...N(C) and Hydrogen/Lithium/Halogen Bonds:  Competition and Interplay between π-Hole and σ-Hole Interactions
17^th Iranian Physical Chemistry Seminar, Khajeh Nasir University, 2014 (Poster)
 
Halogen Bond Interactions Enhanced by Sodium Bonds: A Theoretical Evidence  for Cooperative Effects in NCX...NCNa...NCY   Complexes (X = F, Cl, Br; Y = H, F, OH)
17^th Iranian Physical Chemistry Seminar, Khajeh Nasir University, 2014 (Poster)
 

دانشجویان راهنمایی شده
پسا دکتری (از ستاد نانو)