All Stories

  1. Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells

    Article • International Journal of Quantum Chemistry, January 2020, Wiley

    Dr Mohammad Izadyar

  2. Evaluation and understanding the performances of various derivatives of carbonyl-stabilized phosphonium ylides in CO2 transformation to cyclic carbonates

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Mohammad Izadyar

  3. Theoretical study on alkaloid encapsulating via cyclopentano‐cucurbit[ n ]uril ( n = 8, 10)/graphene oxide heterojunction

    Article • International Journal of Quantum Chemistry, December 2019, Wiley

    Dr Mohammad Izadyar

  4. Advances in molecular engineering of organic-inorganic/inorganic halide perovskites: Photochemical properties behind the energy conversion ability

    Article • Solar Energy, December 2019, Elsevier

    Dr Mohammad Izadyar

  5. Optoelectronic properties and energy conversion of organic dye-based solar cells: Molecular approach

    Article • Optik, December 2019, Elsevier

    Dr Mohammad Izadyar

  6. Theoretical design and experimental study on the gold nanoparticles based colorimetric aptasensors for detection of neomycin B

    Article • Sensors and Actuators B Chemical, December 2019, Elsevier

    Dr Mohammad Izadyar

  7. Structural modification as the pioneer strategy in competition of the porphyrin dye and perovskite solar cells: From dynamics to kinetics of the photovoltaic processes

    Article • Applied Physics Letters, October 2019, American Institute of Physics

    Dr Mohammad Izadyar

  8. The investigation of the G-quadruplex aptamer selectivity to Pb2+ ion: a joint molecular dynamics simulation and density functional theory study

    Article • Journal of Biomolecular Structure and Dynamics, September 2019, Taylor & Francis

    Dr Mohammad Izadyar

  9. A simple paper-based aptasensor for ultrasensitive detection of lead (II) ion

    Article • Analytica Chimica Acta, September 2019, Elsevier

    Dr Mohammad Izadyar

  10. RNA aptasensor based on gold nanoparticles for selective detection of neomycin B, molecular approach

    Article • Journal of the Iranian Chemical Society, June 2019, Springer Science + Business Media

    Dr Mohammad Izadyar

  11. Theoretical study on ionic liquids based on DBUH + : Molecular engineering and hydrogen bond evaluation

    Article • International Journal of Quantum Chemistry, May 2019, Wiley

    Dr Mohammad Izadyar

  12. Solvent Effects on Intra-/Intermolecular Charge Transfer in Indoloquinoxaline-Based Dyes

    Article • The Journal of Physical Chemistry A, March 2019, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  13. The first coordination polymers with an [O]2[N]P(S)-Hg segment: a combined experimental, theoretical and database study

    Article • Dalton Transactions, January 2019, Royal Society of Chemistry

    Dr Mohammad Izadyar

  14. Understanding the role of noncovalent interactions on the rate of some Diels‐Alder reactions in different solvents

    Article • International Journal of Quantum Chemistry, December 2018, Wiley

    Dr Mohammad Izadyar

  15. Threonine stabilizer-controlled well-dispersed small palladium nanoparticles on modified magnetic nanocatalyst for Heck cross-coupling process in water

    Article • Applied Organometallic Chemistry, November 2018, Wiley

    Dr Mohammad Izadyar

  16. Modeling of the Functionalized Gold Nanoparticle Aggregation in the Presence of Dopamine: A Joint MD/QM Study

    Article • The Journal of Physical Chemistry C, October 2018, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  17. Anchoring Group and π-Spacer Effects on the Dynamics and Kinetics of the Photovoltaic Processes in the Quinoxaline-Based Organic Dye-Sensitized Solar Cells

    Article • The Journal of Physical Chemistry C, October 2018, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  18. Computational modeling of the photovoltaic activities in EABX3 (EA = ethylammonium, B = Pb, Sn, Ge, X = Cl, Br, I) perovskite solar cells

    Article • Computational Materials Science, September 2018, Elsevier

    Dr Mohammad Izadyar

  19. The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies

    Article • Journal of Molecular Structure, August 2018, Elsevier

    Dr Mohammad Izadyar

  20. Theoretical evaluation of symmetrical α,α′,δ,δ′-tetramethyl cucurbit[6]uril for haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium and chloroform encapsulation

    Article • Journal of Inclusion Phenomena and Macrocyclic Chemistry, July 2018, Springer Science + Business Media

    Dr Mohammad Izadyar

  21. Evaluation of N—H...S and N—H...π interactions inO,O′-diethylN-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies

    Article • Acta Crystallographica Section C Structural Chemistry, June 2018, International Union of Crystallography

    Dr Mehrdad Pourayoubi, Dr Mohammad Izadyar

  22. Carbon Dioxide Absorption by the Imidazolium–Amino Acid Ionic Liquids, Kinetics, and Mechanism Approach

    Article • The Journal of Physical Chemistry A, June 2018, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  23. Proton sponge as a new efficient catalyst for carbon dioxide transformation to methanol: Theoretical approach

    Article • Fuel, June 2018, Elsevier

    Dr Mohammad Izadyar

  24. A joint QM/MD study on α-, β- and γ-cyclodextrins in selective complexation with cathinone

    Article • Supramolecular Chemistry, March 2018, Taylor & Francis

    Dr Mohammad Izadyar

  25. Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation

    Article • Energy, February 2018, Elsevier

    Dr Mohammad Izadyar

  26. Computational Kinetic Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic: Effect of Nucleophilicity of Thiols on the Catalytic Activity

    Article • The Journal of Physical Chemistry A, December 2017, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  27. DFT study on the selective complexation of B12N12 nanocage with alkali metal ions

    Article • Phosphorus Sulfur and Silicon and the Related Elements, December 2017, Taylor & Francis

    Dr Mohammad Izadyar

  28. Theoretical Evaluation of the Efficiency of Novel Frustrated Lewis Pairs in the cis-Hydrogenation Reaction of Dimethylacetylene

    Article • Progress in Reaction Kinetics and Mechanism, December 2017, SAGE Publications

    Dr Mohammad Izadyar

  29. Theoretical evaluation of the organocatalytic behavior of the negatively charged carbon atom in a fused five-member ring in carbon dioxide transformation to methanol

    Article • Energy, September 2017, Elsevier

    Dr Mohammad Izadyar

  30. Direct C2-arylation of quinoline N-oxides by boronic esters; a molecular approach on the efficient metal-free method in C–C cross-coupling reactions

    Article • Research on Chemical Intermediates, August 2017, Springer Science + Business Media

    Dr Mohammad Izadyar

  31. The investigation of the central metal effects on the porphyrin-based DSSCs performance; molecular approach

    Article • Materials Chemistry and Physics, August 2017, Elsevier

    Dr Mohammad Izadyar

  32. A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α-Amino Acid Anion and N7,N9-Dimethyladeninium Cation

    Article • The Journal of Physical Chemistry A, May 2017, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  33. Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anti-cancer and DNA nanostructure model

    Article • Journal of Biomolecular Structure and Dynamics, April 2017, Taylor & Francis

    Dr Mohammad Izadyar

  34. The role of solvent and structure in the kinetics of the excitons in porphyrin-based hybrid solar cells

    Article • Solar Energy, April 2017, Elsevier

    Dr Mohammad Izadyar

  35. Theoretical evaluation of N-alkylcarbazoles potential in hydrogen release

    Article • International Journal of Hydrogen Energy, April 2017, Elsevier

    Dr Mohammad Izadyar

  36. Improvement in charge transfer dynamic of the porphyrin-based solar cells in water: A theoretical study

    Article • Journal of Renewable and Sustainable Energy, March 2017, American Institute of Physics

    Dr Mohammad Izadyar

  37. DFT Investigation of the Kinetics and Mechanism of the Thermal Decomposition of Oxalic Acid

    Article • Progress in Reaction Kinetics and Mechanism, February 2017, SAGE Publications

    Dr Mohammad Izadyar

  38. Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study

    Article • The Journal of Physical Chemistry A, January 2017, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  39. Understanding the mechanism, thermodynamic and kinetic features of the Kukhtin–Ramirez reaction in carbamate synthesis from carbon dioxide

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    Dr Mohammad Izadyar

  40. Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic

    Article • The Journal of Physical Chemistry A, December 2016, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  41. The role of the electronic structure and solvent in the dye-sensitized solar cells based on Zn-porphyrins: Theoretical study

    Article • Energy, November 2016, Elsevier

    Dr Mohammad Izadyar

  42. A theoretical study on the efficiency and role of guanidines-based organic superbases on carbon dioxide utilization in quinazoline-2,4(1H, 3H)-diones synthesis

    Article • Structural Chemistry, September 2016, Springer Science + Business Media

    Dr Mohammad Izadyar

  43. Quantum chemical aspects of solvent effects on the Diels–Alder reaction of 2,3-dimethyl-1,3-butadiene and diethyl azodicarboxylate

    Article • Progress in Reaction Kinetics and Mechanism, September 2016, SAGE Publications

    Dr Mohammad Izadyar

  44. A DFT study of solvent effects on the kinetics and mechanism of the [3,3] hetero-Cope rearrangement of 1-butene thiobenzoate

    Article • Progress in Reaction Kinetics and Mechanism, June 2016, SAGE Publications

    Dr Mohammad Izadyar

  45. A DFT study on the kinetics and mechanism of cyclodiglycine thermal decomposition in the gas phase

    Article • Progress in Reaction Kinetics and Mechanism, June 2016, SAGE Publications

    Dr Mohammad Izadyar

  46. DFT investigation on the selective complexation of ionic liquids based on α-amino acid anion and N7,N9-dimethyladeninium cation with CO2

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr Mohammad Izadyar

  47. DFT investigation and molecular dynamic simulation on the selective complexation of cis-cyclic nanopeptides with alkaline earth metal ions

    Article • Sensors and Actuators B Chemical, December 2015, Elsevier

    Dr Mohammad Izadyar

  48. Density functional theory study of the regio‐ and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4-phenyl-1-azetin and some substituted nitrile oxides

    Article • Structural Chemistry, November 2015, Springer Science + Business Media

    Dr Mohammad Izadyar

  49. Thermal decomposition mechanisms of the ionic liquids based on α-amino acid anion and N7,N9-dimethyladeninium cation: Quantum chemistry approach

    Article • Journal of Molecular Liquids, September 2015, Elsevier

    Dr Mohammad Izadyar

  50. Particle size effects in Fischer-Tropsch synthesis by Co catalyst supported on carbon nanotubes

    Article • Chinese Journal of Catalysis, August 2015, Elsevier

    Dr Mohammad Izadyar

  51. A quantum chemistry study on the performance of porphyrin-based solar cell sensitisers; Zinc and anchor group position effects

    Article • Molecular Physics, July 2015, Taylor & Francis

    Dr Mohammad Izadyar

  52. Implicit and explicit solvent effects on the selectivity of the cycloaddition reaction of cyclopentadiene and methyl acrylate; a theoretical study

    Article • Progress in Reaction Kinetics and Mechanism, July 2015, SAGE Publications

    Dr Mohammad Izadyar

  53. Dissociative hydrogen adsorption on the cubic cobalt surfaces: A DFT study

    Article • International Journal of Hydrogen Energy, June 2015, Elsevier

    Dr Mohammad Izadyar

  54. Erratum to “Hydrogen storage by N-ethylcarbazol as a new liquid organic hydrogen carrier: A DFT study on the mechanism” [Int J Hydrogen Energy 40 (2015) 5797–5806]

    Article • International Journal of Hydrogen Energy, June 2015, Elsevier

    Dr Mohammad Izadyar

  55. Different Aspects of Single Wall Carbon Nanotube Functionalization by Aniline Adsorption; Quantum Mechanics/Molecular Mechanics Study

    Article • Journal of Nano Research, May 2015, Trans Tech Publications

    Dr Mohammad Izadyar

  56. Hydrogen storage by N-ethylcarbazol as a new liquid organic hydrogen carrier: A DFT study on the mechanism

    Article • International Journal of Hydrogen Energy, May 2015, Elsevier

    Dr Mohammad Izadyar

  57. Efficient synthesis of novel spiro[indole-3,6′-pyrano[2,3-d][1,3]thiazolo[3,2-a]pyrimidine derivatives through an organobase-catalyzed, three-component reaction

    Article • Tetrahedron, April 2015, Elsevier

    Dr Alireza Salimi, Dr Mohammad Izadyar

  58. A combined quantum mechanics and molecular mechanics study on nitrogen oxide adsorption/dissociation on a tungsten oxide surface

    Article • Progress in Reaction Kinetics and Mechanism, April 2015, Science Reviews 2000 LTD

    Dr Mohammad Izadyar

  59. Quantum chemistry study on the mechanism of oxidation of cysteine to cystine using hydrogen peroxide

    Article • Phosphorus Sulfur and Silicon and the Related Elements, March 2015, Taylor & Francis

    Dr Mohammad Izadyar

  60. A combined molecular dynamic and quantum mechanic study of the solvent and guest molecule effect on the stability and length of heterocyclic peptide nanotubes

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Mohammad Izadyar

  61. The origin of regio- and stereoselectivity in the 1,3-dipolar cycloaddition of nitrile oxides with C1-substituted 7-oxabenzonorbornadienes, a DFT study

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr Mohammad Izadyar

  62. N-Ethylcarbazole-doped fullerene as a potential candidate for hydrogen storage, a kinetics approach

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr Mohammad Izadyar

  63. Theoretical design of the cyclic lipopeptide nanotube as a molecular channel in the lipid bilayer, molecular dynamics and quantum mechanics approach

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Mohammad Izadyar

  64. A Qm/Mm Study of No Oxidation on the Nanocrystalline Surface of Tungsten Oxide

    Article • Progress in Reaction Kinetics and Mechanism, January 2015, SAGE Publications

    Dr Mohammad Izadyar

  65. A comprehensive study of the solvent effects on the cycloaddition reaction of diethyl azodicarboxylate and ethyl vinyl ether: Efficient implementation of QM and TD-DFT study

    Article • International Journal of Quantum Chemistry, December 2014, Wiley

    Dr Mohammad Izadyar

  66. Ionic liquids based on α-amino acids; a structural insights into [dMA][AA] and computational evaluation of the hydrogen bonds

    Article • Journal of Molecular Liquids, December 2014, Elsevier

    Dr Mohammad Izadyar

  67. A facile access to highly functionalized triphenylphosphoranylidene succinimides through a three-component reaction and DFT investigation of the reaction mechanism

    Article • RSC Advances, August 2014, Royal Society of Chemistry

    Dr Mohammad Izadyar

  68. Size-controlled synthesis of SnO2 nanoparticles using reverse microemulsion method

    Article • Solid State Sciences, July 2014, Elsevier

    Dr Mohammad Izadyar

  69. QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate

    Article • Oriental Journal Of Chemistry, June 2014, Oriental Scientific Publishing Company

    Dr Mohammad Izadyar

  70. Quantum chemistry aspects of the solvent effects on the ene reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-methyl-2-butene

    Article • International Journal of Quantum Chemistry, February 2014, Wiley

    Dr Mohammad Izadyar

  71. Theoretical investigation of the chemoselectivity and synchronously pyrazole ring formation mechanism from ethoxymethylenemalononitrile and hydrazine hydrate in the gas and solvent phases: DFT, meta-GGA studies and NBO analysis

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Mohammad Izadyar

  72. Kinetics and mechanism of diallyl sulfoxide pyrolysis; a combined theoretical and experimental study in the gas phase

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Mohammad Izadyar

  73. Cyclic Nanostructures of Tungsten OxideWO3n  (n=2–6)asNOxGas Sensor: A Theoretical Study

    Article • International Journal of Analytical Chemistry, January 2014, Hindawi Publishing Corporation

    Dr Mohammad Izadyar

  74. Diastereoselective synthesis of highly functionalized quinolizines via a pyridine-based three-component reaction and a DFT investigation on the reaction mechanism

    Article • Tetrahedron Letters, January 2014, Elsevier

    Dr Mohammad Izadyar

  75. Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents

    Article • The Scientific World JOURNAL, January 2014, Hindawi Publishing Corporation

    Dr Mohammad Izadyar

  76. N-Phenyl-1-methyl-6-methylenecyclohexa-2,4-dienylmethanimine retro cheletropic-ene reaction, a theoretical kinetic study

    Article • Progress in Reaction Kinetics and Mechanism, December 2013, Science Reviews 2000 LTD

    Dr Mohammad Izadyar

  77. Mechanistic double ASF product distribution study of Fischer–Tropsch synthesis on precipitated iron catalyst

    Article • Journal of Natural Gas Science and Engineering, November 2013, Elsevier

    Dr Mohammad Izadyar

  78. Detailed kinetics of Fischer–Tropsch synthesis on a precipitated iron catalyst

    Article • Reaction Kinetics Mechanisms and Catalysis, October 2013, Springer Science + Business Media

    Dr Mohammad Izadyar

  79. Computational study on the mechanism of N-phenylimine derivatives’ pyrolysis reaction in the gas phase

    Article • Journal of the Iranian Chemical Society, July 2013, Springer Science + Business Media

    Dr Mohammad Izadyar

  80. Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction

    Article • The Journal of Physical Chemistry A, March 2013, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  81. Combination of X-ray crystallography and theoretical study to evaluate the effect of NH⋯OP versus NH⋯OC hydrogen bonds on the NH stretching frequencies

    Article • Journal of Molecular Structure, February 2013, Elsevier

    Dr Mehrdad Pourayoubi, Dr Mohammad Izadyar

  82. Gas phase pyrolysis reaction of 1-pyrazoline: a theoretical kinetic study

    Article • Progress in Reaction Kinetics and Mechanism, September 2012, Science Reviews 2000 LTD

    Dr Mohammad Izadyar

  83. First-Principles Calculations on the Kinetics and Mechanism of the Retro-Ene Reaction of Diallyl Amine in the Gas Phase

    Article • Progress in Reaction Kinetics and Mechanism, May 2012, SAGE Publications

    Dr Mohammad Izadyar

  84. The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study

    Article • International Journal of Quantum Chemistry, December 2011, Wiley

    Dr Mohammad Izadyar

  85. Chemical wave studies in the bromate-pyrocatechol beads system

    Article • International Journal of Chemical Kinetics, February 2011, Wiley

    Dr Mohammad Izadyar

  86. A Computational Study of the Kinetics and Mechanism of the Gas Phase Pyrolysis of Allyl Methyl Amine

    Article • Progress in Reaction Kinetics and Mechanism, February 2011, SAGE Publications

    Dr Mohammad Izadyar

  87. Kinetics and mechanism of 2-pyridylacetic acid pyrolysis in the gas phase: A joint experimental and theoretical study

    Article • Chemical Physics, November 2006, Elsevier

    Dr Mohammad Izadyar

  88. Substituent effects on the gas phase reactivity of alkyl allyl sulfides, a theoretical study

    Article • Journal of Molecular Structure THEOCHEM, February 2006, Elsevier

    Dr Mohammad Izadyar

  89. DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase

    Article • Journal of Molecular Structure THEOCHEM, October 2004, Elsevier

    Dr Mohammad Izadyar

  90. A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase

    Article • Chemical Physics, May 2004, Elsevier

    Dr Mohammad Izadyar

  91. Gas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reaction

    Article • Journal of Molecular Structure THEOCHEM, March 2004, Elsevier

    Dr Mohammad Izadyar

  92. Gas-phase kinetics and mechanism of diallyl sulfide thermal decomposition

    Article • Journal of Physical Organic Chemistry, March 2003, Wiley

    Dr Mohammad Izadyar