ISI Papers
- "Solvent effects on stability and 15N NMR shielding of 5-methylcytosine tautomers: A theoretical approach", Elsevier BV, (2009), Vol 899, No 1-3: 94-97
- "A density functional study of NBO, NICS and 14N NQR parameters of 5-methylcytosine tautomers in the gas phase", Elsevier BV, (2009), Vol 905, No 1-3: 101-105
- "Kinetic and thermodynamic study of the substituent effect on the amino-Claisen rearrangement of<i>para</i>-substituted<i>N</i>-allyl-<i>N</i>-arylamine: a Hammett study via DFT", Informa UK Limited, (2010), Vol 36, No 12: 978-985
- "The influence of NH3 -attaching on the NMR parameters in the zigzag BN nanotube", Elsevier BV, (2011), Vol 49, No 2: 169-175
- "The comparative study in transport properties of furan, thiophene and selenophene dithiols in nano electronic", Elsevier BV, (2011), Vol 50, No 4: 386-399
- "Structural and Electronic Properties of Ammonia Adsorption on the C<SUB>30</SUB>B<SUB>15</SUB>N<SUB>15</SUB> Heterofullerene: A Density Functional Theory Study", American Scientific Publishers, (2011), Vol 8, No 10: 2159-2165
- "Size-dependent electronic structures of boron carbonitride (BC2N) nanotubes. A DFT approach", Elsevier BV, (2011), Vol 50, No 5: 491-500
- "Kinetic Study and NBO Analysis of the Dehydrogenation Mechanism of Five-membered Ring Heterocyclic 2,5-Dihydro-[furan, thiophene, selenophene", Wiley, (2011), Vol 29, No 11: 2249-2256
- "Effect of tube radius on the electronic and magnetic properties of finite boron nitride zigzag nanotubes using DFT", Elsevier BV, (2011), Vol 44, No 1: 179-185
- "Control aromaticity in the thermal decomposition of 2,5-dihydrofuran, 2,5-dihydrothiophene and 3-pyrroline: a kinetic and thermodynamic study via DFT", Springer Science and Business Media LLC, (2010), Vol 102, No 1: 21-35
- "Ammonia adsorption on the C30B15N15 heterofullerene: DFT study of nuclear magnetic shielding and electric field gradient tensors of N and B nuclei", Elsevier BV, (2011), Vol 406, No 8: 1592-1597
- "Adsorption of NH3 and NO2 molecules on C48B6N6 heterofullerene: A DFT study on electronic properties", Elsevier BV, (2011), Vol 406, No 19: 3704-3709
- "A DFT Study of NBO and NICS Analysis of the Allylic Rearrangements (the Claisen and Thio-Claisen Rearrangements) of 3-(Vinyloxy)prop-1-ene and Allyl Vinyl Sulfide", Informa UK Limited, (2010), Vol 186, No 1: 159-170
- "A DFT study of carbon nanobuds", Springer Science and Business Media LLC, (2011), Vol 82, No 2: 147-152
- "A DFT studies of structural and quadrupole coupling constants properties in C-doped BeO nanotubes", Elsevier BV, (2011), Vol 50, No 5: 539-548
- "The unimolecular thermal decomposition of oxetane and its methyl derivatives: An Ab initio and RRKM calculations", Pleiades Publishing Ltd, (2012), Vol 86, No 8: 1245-1249
- "Mechanism and Regioselectivity of the 1,3-Dipolar Cycloaddition of Methyleneamine N-Oxide with Cyclopent-3-Ene-1,2-Dione and its Aza, Oxa and Thia Analogues: A Dft Approach", SAGE Publications, (2012), Vol 37, No 1: 90-102
- "Exohedral chemical functionalization of C48B6N6 with NH3: Binding energies and electronic structures of C48B6N6–(NH3)n=1−6", Elsevier BV, (2012), Vol 51, No 2: 290-299
- "Effect of tube radius on the exohedral chemical functionalization of boron-nitride zigzag nanotubes with NH3", Elsevier BV, (2012), Vol 407, No 18: 3841-3848
- "DFT-NEGF study of transport properties and NDR behavior in fused furan and thiophene dimmers", Elsevier BV, (2012), Vol 407, No 23: 4503-4511
- "DFT Calculations of the Elimination Kinetics of Silacyclobutanes and its Methyl Derivatives in the Gas-Phase", Informa UK Limited, (2012), Vol 187, No 5: 619-631
- "<i>Ab Initio</i> Study and Nbo Analysis of the Unimolecular Decomposition Kinetics of 2,2-Dimethyloxetane", SAGE Publications, (2012), Vol 37, No 3: 277-290
- "A computational investigation of carbon-doped beryllium monoxide nanotubes", Walter de Gruyter GmbH, (2011), Vol 10, No 1: 96-104
- "Theoretical study of proton transfer in ammonia–hydrogen halides in the presence of methanol", Springer Science and Business Media LLC, (2012), Vol 39, No 7: 3303-3317
- "The Allylic Rearrangements (Claisen and Thio-Claisen) and Decomposition Reactions of Allyl Formate and its Sulfur Analogue: Density Function Theory Study and Nucleus-Independent Chemical Shifts", SAGE Publications, (2013), Vol 38, No 2: 171-182
- "Influence of NO2 attachment on the nuclear magnetic shielding tensors of N and B nuclei in C30B15N15 heterofullerene: a DFT study", Springer Science and Business Media LLC, (2012), Vol 39, No 8: 3843-3857
- "Adsorption of nitrogen dioxide on C30B15N15 heterofullerene: AIM and NBO study via DFT", Elsevier BV, (2013), Vol 16, No 2: 189-194
- "Molecular Dynamics Simulation of Boron Nitride Nanotube as a Drug Carrier", Springer Science and Business Media LLC, (2014), Vol 39, No 9: 6737-6742
- "Mechanism and regioselectivity of the reversible Diels–Alder cycloaddition of 2-methyl-1,3 butadiene with C 48 B 6 N 6 heterofullerene: A DFT approach", Elsevier BV, (2014), Vol 53, No : 212-220
- "Mechanism and regioselectivity of 1,3-dipolar cycloaddition reactions of sulphur-centred dipoles with furan-2,3-dione: A theoretical study using DFT", Springer Science and Business Media LLC, (2014), Vol 126, No 1: 293-302
- "DFT STUDY OF HYDROGEN STORAGE ON <font>Li</font>- AND <font>Na</font>-DOPED <font>C</font><sub>59</sub><font>B</font> HETEROFULLERENE", World Scientific Pub Co Pte Lt, (2014), Vol 21, No 04: 1450047
- "Current–voltage characteristics through dithienylcyclopentene: A NEGF-DFT study", Elsevier BV, (2014), Vol 61, No : 1-8
- "Comparative Investigation of the Stabilities of Indene and Isoindene and the Their Heteroanalogs (N,O,S) Using Computational Methods", Informa UK Limited, (2014), Vol 189, No 9: 1367-1377
- "Transport properties of a single-molecular diode with one backbone, and two backbones in parallel: Frontier orbital analysis and NEGF-DFT study", Springer Science and Business Media LLC, (2015), Vol 130, No 5:
- "Theoretical study of the pressure dependent rate constants of the thermal decomposition of β-propiolactone", Elsevier BV, (2015), Vol 8, No 5: 644-647
- "Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study", Elsevier BV, (2015), Vol 81, No : 49-63
- "Electronic, optical and photocatalytic properties of three-layer perovskite Dion–Jacobson phase CsBa<sub>2</sub>M<sub>3</sub>O<sub>10</sub>(M = Ta, Nb): a DFT study", Royal Society of Chemistry (RSC), (2015), Vol 5, No 108: 88725-88735
- "Diels–Alder Reactions of α-Cyano α,β-Unsaturated Ketones with 2-Methyl-1,3-Butadiene: DFT Study of Mechanism, Reactivity and Regioselectivity", SAGE Publications, (2015), Vol 40, No 2: 177-189
- "DFT study of structural, elastic properties and thermodynamic parameters of Bi2S3 under hydrostatic pressures", Elsevier BV, (2015), Vol 101, No : 301-312
- "DFT STUDY OF <font>CO</font> AND <font>NO</font> ADSORPTION ON BORON NITRIDE (<font>BN</font>)<sub>n = 3 - 5</sub> NANOCLUSTERS", World Scientific Pub Co Pte Lt, (2015), Vol 22, No 01: 1550005
- "Understanding the kinetics of thermal decomposition of 2,3-epoxy-2,3-dimethylbutane using RRKM theory", Royal Society of Chemistry (RSC), (2016), Vol 6, No 94: 91882-91892
- "Two-step synthesis and visible-light-driven photocatalytic water oxidation activity of AW(O,N)3 (A= Sr, La, Pr, Nd and Eu) perovskites", Elsevier BV, (2016), Vol 344, No : 29-37
- "The cross-substitution effect of tantalum on the visible-light-driven water oxidation activity of BaNbO<sub>2</sub>N crystals grown directly by an NH<sub>3</sub>-assisted flux method", Royal Society of Chemistry (RSC), (2016), Vol 4, No 33: 12807-12817
- "New Dion–Jacobson Phase Three-Layer Perovskite CsBa<sub>2</sub>Ta<sub>3</sub>O<sub>10</sub> and Its Conversion to Nitrided Ba<sub>2</sub>Ta<sub>3</sub>O<sub>10</sub> Nanosheets via a Nitridation–Protonation–Intercalation–Exfoliation Route for Water Splitting", American Chemical Society (ACS), (2016), Vol 16, No 4: 2302-2308
- "First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi<sub>2</sub>M<sub>4</sub>O<sub>9</sub> (M = Al<sup>3+</sup>, Ga<sup>3+</sup>)", American Chemical Society (ACS), (2016), Vol 55, No 10: 4824-4835
- "Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba<sub>5</sub>M<sub>4</sub>O<sub>15</sub>(M = Ta, Nb): a DFT study using HSE06", Royal Society of Chemistry (RSC), (2016), Vol 6, No 66: 61150-61161
- "Adsorption properties of boroxol ring doped zigzag boron nitride nanotube toward NO molecule using DFT", World Scientific Pub Co Pte Lt, (2016), Vol 30, No 17: 1650101
- "Adsorption of carbon monoxide on boroxol-ring-doped zigzag boron nitride nanotube: Electronic study via DFT", Springer Science and Business Media LLC, (2016), Vol 131, No 4:
- "Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories", Elsevier BV, (2017), Vol 485-486, No : 140-148
- "First-principles investigation of the equation of state and elastic properties of perovskite-type SrW(O,N)3 under hydrostatic pressures up to 139 GPa", Springer Science and Business Media LLC, (2017), Vol 90, No 3:
- "Following the Molecular Mechanism of Decarbonylation of Unsaturated Cyclic Ketones Using Bonding Evolution Theory Coupled with NCI Analysis", American Chemical Society (ACS), (2017), Vol 121, No 44: 8504-8517
- "Understanding the kinetics and mechanism of thermal cheletropic elimination of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide using RRKM and ELF theories", Springer Science and Business Media LLC, (2016), Vol 43, No 3: 1575-1590
- "Regioselectivity of 1,3-dipolar cycloadditions between aryl azides and an electron-deficient alkyne through DFT reactivity descriptors", Springer Science and Business Media LLC, (2016), Vol 43, No 2: 767-782
- "Kinetic and mechanistic study on the pyrolysis of 1,3-dihydroisothianaphthene-2,2-dioxide toward benzocyclobutene using RRKM and BET theories", Elsevier BV, (2017), Vol 483-484, No : 12-25
- "A first–principles study on polar hexagonal Cs 2 Te M 3 O 12 ( M = W, Mo): New visible–light responsive photocatalyst", Elsevier BV, (2017), Vol 252, No : 129-137
- "Understanding the kinetics and molecular mechanism of the Curtius rearrangement of 3-oxocyclobutane-1-carbonyl azide", Elsevier BV, (2018), Vol 1130, No : 121-129
- "Kinetic and mechanistic insight into the formation of amphetamine using the Leuckart–Wallach reaction and interaction of the drug with GpC·CpG base-pair step of DNA: a DFT study", Springer Science and Business Media LLC, (2018), Vol 149, No 6: 1045-1057
- "Understanding the molecular mechanism of thio-Claisen rearrangement of allyl phenyl sulfide and allyl vinyl sulfide using bonding evolution theory coupled with NCI analysis", Informa UK Limited, (2018), Vol 39, No 4: 350-366
- "Theoretical study on the mechanisms and kinetics of the β-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis", Springer Science and Business Media LLC, (2017), Vol 124, No 1: 27-44
- "Theoretical study on the elimination kinetics in the gas phase of allyl methyl compounds", Springer Science and Business Media LLC, (2018), Vol 149, No 8: 1389-1400
- "Reaction mechanisms and kinetics of the β-elimination processes of compounds CHF2CH2SiF Me3– (n = 0–3): DFT and CBS-QB3 methods using Rice-Ramsperger-Kassel-Marcus and transition state theories", Elsevier BV, (2018), Vol 216, No : 71-80
- "Understanding the kinetics and molecular mechanism of unimolecular gas phase thermal decomposition of the α-ketoester methyl benzoylformate using RRKM and BET theories", Elsevier BV, (2019), Vol 87, No : 22-29
- "Kinetic and mechanistic insight into the OH –initiated atmospheric oxidation of 2,3,7,8-tetrachlorodibenzo-p-dioxin via OH –addition and hydrogen abstraction pathways: A theoretical investigation", Elsevier BV, (2019), Vol 679, No : 106-114
- "Molecular Dynamics Simulation of Wetting and Interfacial Properties of Multicationic Ionic Liquid Nanodroplets on Boron Nitride Monolayers: A Comparative Approach", American Chemical Society (ACS), (2019), Vol 123, No 22: 13551-13560
- "Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications", Royal Society of Chemistry (RSC), (2019), Vol 21, No 16: 8445-8456
- "Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene", Royal Society of Chemistry (RSC), (2020), Vol 44, No 16: 6543-6552
- "Unraveling the kinetics and molecular mechanism of gas phase pyrolysis of cubane to [8]annulene", Royal Society of Chemistry (RSC), (2020), Vol 10, No 54: 32730-32739
- "Tuning the morphological structure, light absorption, and photocatalytic activity of Bi2WO6 and Bi2WO6-BiOCl through cerium doping", Elsevier BV, (2020), Vol 13, No 1: 2844-2857
- "A comprehensive theoretical analysis of Curtius rearrangement of syn-syn and syn-anti conformers of oxalyl diazide", Elsevier BV, (2021), Vol 109, No : 108012
- "Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion", Elsevier BV, (2021), Vol 1199, No : 113209
- "Insights into the kinetics and molecular mechanism of the Newman–Kwart rearrangement", Royal Society of Chemistry (RSC), (2021), Vol 45, No 36: 16978-16988
- "Closer Investigation of the Kinetics and Mechanism of Spirovinylcyclopropyl Oxindole Reaction with <sup>3</sup>Σ<sup>–</sup>g-O<sub>2</sub> by Topological Approaches and Unraveling the Role of the I<sub>2</sub> Catalyst", American Chemical Society (ACS), (2021), Vol 125, No 32: 6913-6926
- "Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways", Elsevier BV, (2022), Vol 114, No : 108198
- "Zinc Oxide/Graphene Oxide as a Robust Active Catalyst for Direct Oxidative Synthesis of Nitriles from Alcohols in Water", Springer Science and Business Media LLC, (2021), Vol 152, No 6: 1895-1903
- "Kinetics and molecular mechanism of the Schonberg rearrangement", Elsevier BV, (2022), Vol 1208, No : 113585
- "Kinetics and molecular mechanism of the Schonberg rearrangement", Elsevier BV, (2022), Vol 1208, No : 113585
- "Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction", Elsevier BV, (2023), Vol 121, No : 108426
Teaching Experience
- استاد تمام Islamic Azad University of Shahroud(1382-تاکنون )
Education
- دکتری تخصصی شیمی فیزیک Islamic Azad University of Science and Research Branch, Tehran1382-1386
- کارشناسی ارشد شیمی فیزیک Islamic Azad University of Shahroud1379-1382
- کارشناسی شیمی کاربردی Islamic Azad University of Shahroud1375-1378
سوابق شغلی و تخصصی
- سابقه کار دانشگاهی در عضو هیئت علمی (1382-تاکنون)
- سابقه کار دانشگاهی در معاون آموزشی و تحصیلات تکمیلی (1397-1398)
جوایز و افتخارات
- برگزیده جشنواره فرهیختگان (1401)
- پژوهشگر برتر (1390)
- پژوهشگر برتر (1391)
- پژوهشگر برتر (1392)
- پژوهشگر برتر (1399)
- پژوهشگر برتر (1400)