دانشکده علوم پایه دانشگاه مراغه - مهدی اسرافیلی دیزجی

نام استاد مهدی اسرافیلی دیزجی
گروه آموزشی شیمی
درجه علمی استاد
تحصیلات دکترا
رشته تحصیلی شیمی کوانتوم
محل تحصیل دانشگاه تربیت مدرس تهران
صفحه اصلی https://science.maragheh.ac.ir/Staff/mesrafili
آدرس پست الکترونیکی

تماس الکترونیکی

درباره


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

 

سوابق تحصیلی


سوابق تحصيلي
سال اخذ مدرک شهر محل تحصيل كشور محل تحصيل دانشگاه محل تحصيل مدرک تحصیلی گرايش رشته تحصيلي
1389 کیوتو ژاپن کیوتو visiting scholar شیمی کوانتم شیمی
1389 تهران ایران تربیت مدرس دکتری شیمی کوانتم شیمی
1385 تهران ایران تربیت مدرس کارشناسی ارشد شیمی فیزیک شیمی
1383 تهران ایران تربیت معلم تهران (خوارزمی) کارشناسی محض شیمی

سوابق تدریس


سابقه ارائه خدمات آموزشي
سال(ادامه دار) عنوان درس مقطع تحصیلی موسسه محل تدريس
1391 شیمی نظری ساختارهای نانو کارشناسی ارشد دانشگاه مراغه
1391 شیمی کوانتوم 2 کارشناسی ارشد دانشگاه مراغه
1391 ترمودینامیک آماری کارشناسی ارشد دانشگاه مراغه
1387 شیمی فیزیک 1 کارشناسی دانشگاه مراغه
1388 شیمی فیزیک 2 کارشناسی دانشگاه مراغه
1389 مبانی شیمی کوانتم کارشناسی دانشگاه مراغه
1389 شیمی عمومی کارشناسی دانشگاه مراغه
1390 زبان تخصصی شیمی کارشناسی دانشگاه مراغه
1389 شیمی فیزیک پیشرفته کارشناسی ارشد دانشگاه مراغه

زمینه های پژوهشی


زمينه های تحقيقاتی مورد علاقه:

  • برهمکنشهای بین مولکولی
  • نانو شیمی
  • شیمی سطح
  • بررسی نظری واکنشهای شیمیایی کاتالیزشده توسط نانوکاتالیستها
  • Configuration Interaction
  • Symmetry Adapted Perturbation Theory
  • مطالعه خواص مولکولی با استفاده از شبیه سازی دینامیک مولکولی(MD)
  • مطالعه اثرات نسبیتی در شیمی فلزات سنگین

خلاصه مقالات


 
 
  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 F3-nHnS+ (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 nitrogenand phosphorousembedded 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 Sidoped graphene as a metalfree 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=O2-, S2-, 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.
 
DFT study on electronic structure and surface reactivity of pristine and carbon-substituted AlN nanotubes
Mehdi D. Esrafili Canadian Journal of Chemistry2013, 91, 711-717.
 
Electronic structure and surface reactivity of BC3 nanotubes from first-principle calculations
Mehdi D. Esrafili Structural Chemistry 2014, 25, 187–195
 
Nitrogen-doped (6,0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors
Mehdi D. Esrafili Computational and Theoretical Chemistry 2013, 1015, 1-7.
 
 
Nitrogen-doped (6,0) and (4,4) single-walled SiC nanotubes: A DFT study
Amir Mahdaviani, Mehdi D. Esrafili, Ali Esrafili, Superlattices and Microstructures 2013, 60, 179–191.
 
Characteristics and nature of the halogen bonding interactions between CCl3F and ozone: A supermolecular and SAPT study
Mehdi D. Esrafili, Sirous Yourdkhani and Aidin Bahrami Molecular Physics 2013, 111, 3770–3778.
 
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, Hadi Behzadi Journal of Molecular Modeling 2013, 19, 2375–2382.
 
Insights into the strength and nature of carbene···halogen bond interactions: A theoretical study
Mehdi D. Esrafili, Nafiseh Mohammadirad Journal of Molecular Modeling2013, 19, 2559–2566
 
Influence of oxygen/sulfur-termination on electronic structure and surface electrostatic potential of (6,0) carbon nanotube: A DFT study
Mehdi D. Esrafili Structural Chemistry 2013, 24, 1571-1578
 
Investigation into the nature of interactions in aspirin-water clusters including SAPT, AIM and NBO theories
Mehdi D. Esrafili, Hadi Behzadi, Molecular Simulation 2013, 39,629–639
 
Carbon-doped (6,0) single-walled boron-phosphide nanotubes: A DFT investigation of electronic structure, surface electrostatic potential and QTAIM analysis
Mehdi D. Esrafili Fullerenes, Nanotubes and Carbon Nanostructures 2015, 23, 142-147.
 
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. EsrafiliStructural Chemistry 2013, 24:1207–1214
 
A DFT study of hydrogen adsorption on Ln@B16N16 fullerene-like nanocluster (Ln: La, Gd and Lu)
Mehdi D. Esrafili, Saeed Chashmniyam Fullerenes, Nanotubes and Carbon Nanostructures2014, 22, 928–937.
 
A theoretical investigation on characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline
Mehdi D. Esrafili, Journal of Molecular Modeling 2013, 19, 1417-1427.
 
The response of selected isomers of B80 buckyball toward NH3 adsorption: a density functional theory investigation
 
Aidin Bahrami, Sirous Yourdkhani,Mehdi D. Esrafili, Milad Bahrami, Nasser L. Hadipour, Structural Chemistry 2013, 24,1273–1279
 
A theoretical study on structure and energy aspects of small FemSnnanoclusters (m≤n≤4)
Mehdi D. Esrafili,Samaneh Rezaei,Elham Eftekhari, Theoretical and Computational Chemistry, 2012, 1001, 1-6.
 
Symmetry-adapted perturbation theory study for some magnesium complexes
 
Mehdi D. Esrafili, Sirous Yourdkhani Canadian Journal of Chemistry2012, 90, 819–827.
 
A theoretical study on nature of halogen bonds in F-Ar-X···NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH2, CN)
Mehdi D. Esrafili, Babak Ahmadi Theoretical and Computational Chemistry,2012, 997,77–82.
 
A theoretical study on carbon-doping at different sites of (8,0) boron nitride nanotube
Mehdi D. Esrafili, Hadi Behzadi, Structural Chemistry2013, 24,573–581.
 
A DFT investigation on hydrogen-bonding and halogen-bonding effects in dichloroacetic acid: Calculated NMR parameters and QTAIM analysis
Mehdi D. Esrafili, Structural Chemistry2013, 24, 39-47.
 
Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis
Mehdi D. Esrafili, Journal of Molecular Modeling2012, 18, 5005-5016.
 
A DFT investigation on basis set size and hydrogen-bonding effects on 17O and 2H NQR parameters
 
Mehdi D. Esrafili, Nafiseh Mohammadirad, Journal of Theoretical & Computational Chemistry2013, 12, 1350022.
 
A theoretical study on H-bonding interactions in crystalline maleic acid: Calculated 17O, 1H NMR parameters and QTAIM analysis
Mehdi D. Esrafili, Hadi Behzadi, Molecular Simulation2012, 38, 896–905.
 
A theoretical study on bonding and energy aspects of LnL33+and [LnL3.H2O]3+ complexes (Ln=La, Eu, Gd, Lu and L= β-diketone, β-dithioketone, and β-diphosphine oxide)
Mehdi D. Esrafili, Vahideh Alizadeh, Molecular Physics2012, 110, 2239–2249.
 
 
Characteristics and nature of halogen bonds in linear clusters of N≡C–X (X= Cl and Br): An ab initio, NBO and QTAIM study.
Mehdi D. Esrafili, Nasser L. Hadipour Molecular Physics 2011, 109, 2451-2460.
 
Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: An ab initio, SAPT and QTAIM study.
Mehdi D. Esrafili, Journal of Molecular Modeling2012, 18, 2003-2011.
 
DFT study of 17O, 1H and 13C NMR chemical shifts in two forms of native cellulose: Iα and Iβ
Mehdi D. Esrafili, Hashem Ahmadin, Carbohydrate Research2012, 347, 99-106.
 
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, Vahideh Alizadeh, Computational and Theoretical Chemistry,2011 974, 66–75.
 
Intra- and intermolecular interactions in salicylic acid: Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis
Mehdi D. Esrafili, Canadian Journalof Chemistry 2011, 89, 1410-1418.
 
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
Khodayar Gholivand, Hamid R. Mahzouni, Mehdi D. Esrafili, Dalton Transactions2012, 41, 1597-1608.
 
A theoretical investigation of hydrogen bonding effects on oxygen and hydrogen chemical shielding tensors of aspirin
Mehdi D. Esrafili, Vahideh Alizadeh, Structural Chemistry 2011, 22, 1195–1203
 
Characterization of intermolecular interactions in crystalline aspirin: A computational NQR study
Mehdi D. Esrafili, Vahideh Alizadeh, International Journal Quantum Chemistry2012, 112, 1392-1400.
Computational study on the characteristics of the interaction in linear urea clusters
Mehdi D. Esrafili, Javad Beheshtian, Nasser L. Hadipour,International Journal Quantum Chemistry, 2011, 111, 3184.
 
A computational study of water adsorption on boron nitride nanotube
Javad Beheshtian, Hadi Behzadi , Mehdi D. Esrafili, Bahram B. Shirvani , Nasser L. Hadipour,Structural Chemistry2010, 21, 903.
 
DFT study of NH3 adsorption on the (5,0), (8,0), (5,5) and (6,6) single-walled carbon nanotubes. Calculated binding energies, NMR and NQR parameters
Bahram B. Shirvani, Javad Beheshtian, Mehdi D. Esrafili, Nasser L. Hadipour, Physica B: Condenced Matter, 2010, 405, 1455.
 
How do phosphoramides compete with phosphine oxides in lanthanide complexation? Structural, electronic and energy aspects at DFT level
Khodayar Gholivand,Hamid Reza Mahzouni, Mehdi D. Esrafili, Theoretical Chemistry Accounts, 2010, 127,539.
A density functional study of 15N chemical shielding tensors in quinolines
Hadi Behzadi, Mehdi D. Esrafili, Javad Beheshtian and Nasser L. Hadipour, David van der Spoel Chemical Physics Letters, 2009,  476, 196-200.
 
Structures and bonding patterns of nanoannular carbon clusters (C4–C20) through AIM analyses
M. Z. Kassaee, S. M. Musavi, A. Akhavan, M. D. Esrafili, Structural Chemistry, 2009, 20, 839-846.
Characterization of cooperative effects in linear α-glycylglycine clusters
Aydin Bahrami, Mehdi D. Esrafili, and Nasser L. Hadipour, Biophysical Chemistry, 2009, 143, 26-33.
 
Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube
Rabee Khorrampour, Mehdi D. Esrafili, and Nasser L. Hadipour, Physica E, 2009, 41, 1373-1378.
15N chemical shift calculations and natural bonding orbital analyses of (benzamide)n=1-6clusters
Mehdi D. Esrafili, Javad Beheshtian and Nasser L. Hadipour, Journal of Theoretical and Computational Chemistry, 2009, 8, 973-982.
A theoretical study of repeating sequence in HRP II: A combination of molecular dynamics simulations and 17O quadrupole coupling tensors
Hadi Behzadi, Mehdi D. Esrafili, David van der Spoel and Nasser L. Hadipour, Biophysical Chemistry, 2008, 137, 76-80.
Theoretical 14N nuclear quadrupole resonance parameters for sulfa drugs: sulfamerazine and sulfathiazole
Mehdi D. Esrafili, Hadi Behzadi, Javad Beheshtian and Nasser L. Hadipour, Journal of Molecular Graphics and Modeling, 2008, 27, 326-331.
Theoretical study of N-H···O hydrogen bonding properties and cooperativity effects in linear acetamide clusters
Mehdi D. Esrafili, Hadi Behzadi and Nasser L. Hadipour, Theoretical Chemistry Accounts, 2008, 121, 135-146.
 
14N and 17O electric field gradient tensors in benzamide clusters: Theoretical evidence for cooperative and electronic delocalization effects in N-H···O hydrogen bonding
Mehdi D. Esrafili, Hadi Behzadi, and Nasser L. Hadipour,Chemical Physics, 2008, 348, 175.
Role of spin state on the geometry and nuclear quadrupole coupling constants in hemin complex
Hadi Behzadi, David van der Spoel, Mehdi D. Esrafili, Gholam Abbas Parsafar and Nasser L. Hadipour, Biophysical Chemistry, 2008, 134, 200.
 
Density functional theory study of N-H···O, O-H···O and C-H···O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-Acetyl-valine
Mehdi D. Esrafili, Hadi Behzadi and Nasser L. Hadipour, Biophysical Chemistry, 2008, 133,11.
Density functional theory study of binding energies, 7Li nuclear magnetic shielding and electric field gradient tensors on the small clusters of LinHm (m ≤ n ≤4)
Mehdi D.Esrafili, Fatemeh Elmi and NasserL. Hadipour,Journal of Theoretical and Computational Chemistry, 2007, 6, 959.
 
 Influence of N-H···O and O-H···O Hydrogen Bonds on the 17O, 15N and 13C chemical shielding tensors in crystalline acetaminophen: A density functional theory study
Mehdi D. Esrafili, Hadi Behzadi and Nasser L. Hadipour Biophysical Chemistry, 2007, 128,38.
A Theoretical Study of 17O, 14N and 2H Nuclear Quadrupole Coupling Tensors in the Real Crystalline Structure of Acetaminophen
Hadi Behzadi, Mehdi D. Esrafili and Nasser L. Hadipour, Chemical Physics,2007, 333, 97.
Density functional theory investigation of hydrogen bonding effects on the oxygen nitrogen and hydrogen electric field gradient and chemical shielding tensors of anhydrous chitosan crystalline structure
Mehdi D. Esrafili, Fatemeh Elmi and Nasser L. Hadipour, Journal of Physical Chemistry A , 2007, 111, 963.
 
 
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.
9th 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.
10th 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.
10th 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.
13th 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
11th 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.
14th Iranian Physical Chemistry Seminar, University of Tehran, 2011 (Poster)
 
The effect of core potential on the electronic structure of Ln complexes
14th Iranian Physical Chemistry Seminar, University of Tehran, 2011 (Poster)
 
Small ligand binding to heme model compounds: A DFT and CASSCF study
14th 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
15th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
A QTAIM study on carbon-doping at different sites of (8,0) BNNTs
15th 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
 
15th 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)
15th 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+)
15th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
A DFTinvestigation on NMR spin-spin coupling constants in Ibuprofen drugs
15th Iranian Physical Chemistry Seminar, University of Tehran, 2012 (Poster)
 
Theoretical Study of Cooperative effects in α-glycylglycine clusters
15th 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
17th 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
17th 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
17th 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
17th 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)
17th Iranian Physical Chemistry Seminar, Khajeh Nasir University, 2014 (Poster)
 

کتاب ها


تشویق ها


افتخارات آموزشی:

  • فارغ التحصیل رتبه اول مقطع كارشناسي ارشد رشته شیمی فیزیک سال 1385
  • کسب رتبه دوم امتحان ورودی دکتری در سال 1385
  • نفر اول آزمون جامع رشته شیمی فیزیک سال 1387
  • عضو دفتر استعدادهای درخشان دانشگاه تربیت مدرس 1387
  • عضو بنیاد ملی نخبگان 1387
  • نفر برگزیده به عنوان نخبه برتر در دومین همایش نخبگان و دریافت لوح تقدیراز معاون فناوري رئيس جمهور در سال 1387
  • فارغ التحصیل رتبه اول مقطع دکتری رشته شیمی فیزیک سال 1389
  • استاد نمونه دانشکده علوم پایه سال 1396
 
افتخارات پژوهشی:
  • پژوهشگر برتر دانشکده علوم پایه دانشگاه مراغه در سال 1391
  • دریافت گرنت پژوهشی ویژه استادیاران جوان از بنیاد ملی نخبگان (1392)
  • پژوهشگر برتر دانشگاه مراغه در سال 1392
  • پژوهشگر برتر استان آذربایجان شرقی در سال 1393
  • انتخاب شده به عنوان (جز 100 نفر) محقق برتر در جشنواره تجلیل از برترینهای نانو کشور در  1393
  • انتخاب شده به عنوان (جز 100 نفر) محقق برتر در جشنواره تجلیل از برترینهای نانو کشور در  1395

عضویت در مجامع علمی و انجمن ها


عضويت در انجمن‌ها و مجامع علمي
سال پایان سال شروع نوع همكاري و سمت محل فعاليت مجمع نام انجمن یا مجمع
  1386   تهران انجمن شیمی ایران

اختراعات


مقالات ارائه شده


مقالات چاپ شده در مجلات


تحقیقات


سوابق اجرایی


معاون دانشکده علوم پایه از سال 1395 (ادامه دار)

علایق


کارگاه ها


آموزش


طرح درس


سایر


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  • مکالمه، reading و writing زبان انگلیسی
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  •  
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پروژه های تحقیقاتی


دانشجویان راهنمایی شده
پسا دکتری (از ستاد نانو)
  1. دکتر صادق افشاری (سال 94)
  2. دکترمرتضی روحانی (سال 94)
کارشناسی ارشد:
  1. وحیده علیزاده (بررسی ساختار الکترونی کمپلکسهای لانتانیدی شامل لیگاندهای فسفیدی و کربونیلی به کمک روشهای محاسباتی)
  2. هاشم احمدین (بررسی نظری اثرپیوندهای هیدروژنی درون و برون مولکولی بر روی تانسورهای پوشیدگی شیمیایی و شیب میدان الکتریکی اتمهای اکسیژن، هیدروژن و کربن در ساختار بلوری فرمهای αI و βI سلولز)
  3. مجتبی بیژنی (بررسی نظری جذب برخی گاز ها بر روی نانوتیوبهای کربنی و فولرنها: کاربرد یونهای فلزی نظیر Li+، Na+ و 2+Mg برای بهبود جذب H2 و O2)
  4. سکینه محمد زاده (بررسیساختار الکترونی و مولکولی نانولوله های سیلیکون-کاربیدیبا استفاده از نظریه تابعیت چگالی)
  5. فیروزه زرین فر (مطالعه نظری ساختار الکترونی نانو تیوبهای بورنیتریدی وبورفسفری:بررسی اثرات ساختاری وناخالصی های کربن بر روی پارامترهای تشدید مغناطیس هسته)
  6. مهشاد وکیلی گرمرودی (بررسی نظری قدرت و ماهیت برهمکنشهای غیر کوالانسی هالوژن-هالوژن، هالوژن-نیتروژن و هالوژن-فسفر به کمک روشهای شیمی کوانتمی)
  7. پروین فاتحی قلعه (بررسی اثرات هم افزایی در پیوندهای هالوژنی و لیتیومی)
  8. پریسا جویبان (مطالعه نظری کمپلکسهای گازهای نجیب به کمک روشهای مکانیک کوانتمی)
  9. رقیه نور آذر (بررسی واکنش پذیری سطح نانولوله های غیر کربنی و سینتیک جذب سطحی برخی مولکولها  به کمک محاسبات شیمی کوانتمی)
  10. اکرم سید اسماعیلی (بررسی نظری اثرات ناخالصیهای لانتانیدی و آکتینیدی در نانولوله های BC3 و BC2N)
  11. نصیبه سعیدی (بررسی نظری فعالسازی مولکول اکسیژن بر روس سطوج گرافنی و نانولوله های داپ شده با اتمهای غیرفلزی)
  12. نفیسه محمدی راد (بررسی نظری جذب و تفکیک مولکولهای آلی نظیر الکلها و آمیدها بر روی فولرنها)
  13. وحیده معصومی (بررسی واکنش تجزیه ترکیبات هیدروژندار نظیر هیدرازین و مشتقات مربوطه بر روی نانوساختار به کمک روشهای مکانیم کوانتمی)
  14. فریبا محمدیان-ثابت (بررسی نظری اثرات ناخالصیهای غیر فلزی نظیر سیلیسم و آلومنیوم بر روی سینتیک واکنشهای هیدروژن زدایی کاتالیز شده بوسیله نانولوله های کربنی-غیرکربنی و ماهیت برهمکنشهای بین مولکولی σ-hole  و -hole π در فاز گازی)
  15. پریسا نعمت اللهی (بررسی نظری مکانیزم واکنشهای اکسایش-کاهش بر روی نانوساختارهای کربنی و غیرکربنی)
  16. فهیمه شریفی (مکانیزم واکنش اکسیداسیون منوکسید کربن بر روی گرافن و گرافن اکسید به کمک روشهای شیمی کوانتمی)
  17. هادی عبدالله پور (بررسی اثر میدان الکتریکی بر روی سینتیک اکسیداسیون گاز مونوکسید کربن بر روی گرافن و گرافن دوپه شده با فلزات)
  18. سهیلا اسداللهی (بررسی قدرت و ماهیت برهمکنشهای غیر کوالانسی–hole σ و–hole π به کمک محاسبات مکانیک کوانتمی)
  19. صفا حیدری (بررسی نظری حذف آلاینده های گازی نظیر N2O، NO و CO به کمک گرافن داپ شده با اتمهای فلزی)
  20. پریسالسادات موسویان (بررسی نظری قدرت و ماهیت برهمکنش های دهنده-گیرنده در عناصر گروههای III-VIII به کمک محاسبات ab initio سطح بالا )

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