All Stories

  1. Optical properties of novel coumarin-fused pyrano-pyridines: synthesis and TD-DFT calculations

    Article • Journal of Molecular Structure, August 2026, Elsevier

    Dr Mohammad Izadyar

  2. Unveiling Structure–Property Relationships in Indigo-Based Molecular Junctions for Molecular Rectifier Applications

    Article • Materials Today Communications, July 2026, Elsevier

    Dr Mohammad Izadyar

  3. Designing furan and quinacridone-based HTMs for superior charge transfer and enhanced efficiency in perovskite solar cells

    Article • Physica B Condensed Matter, January 2026, Elsevier

    Dr Mohammad Izadyar

  4. Unveiling Structure–Activity Relationships in Indigo-Based Molecular Junctions for OFET Devices

    Article • January 2026, Elsevier

    Dr Mohammad Izadyar

  5. Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites

    Article • January 2026, Elsevier

    Dr Mohammad Izadyar

  6. Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites

    Article • January 2026, Elsevier

    Dr Mohammad Izadyar

  7. Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites

    Article • January 2026, Elsevier

    Dr Mohammad Izadyar

  8. The catalytic activity of strontium-doped LaNiO3 perovskite in CO and C3H6 oxidation

    Article • Journal of Environmental Chemical Engineering, December 2025, Elsevier

    Dr Mohammad Izadyar

  9. Unveiling the Potential of Na-based Perovskites: Halogen and Metal Effects on Solar Cell Efficiency

    Article • August 2025, Wiley

    Dr Mohammad Izadyar

  10. Breaking the heavy-atom paradigm: weak-donor-engineered triplet harvesting in BODIPY photosensitizers for immunogenic pyroptosis therapy

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Dr Mohammad Izadyar

  11. The theoretical investigation of the g-C3N4/ZnS heterojunction for photocatalytic applications

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Dr Mohammad Izadyar

  12. Mechanistic Insights into Enhanced CO 2 Conversion to Fuels and Chemicals with O‐Doped g‐C 3 N 4

    Article • ChemistrySelect, October 2024, Wiley

    Dr Mohammad Izadyar

  13. Theoretical insights into the electronic and optical properties of lithium-based perovskite for solar cell applications

    Article • Journal of Photochemistry and Photobiology A Chemistry, August 2024, Elsevier

    Dr Mohammad Izadyar

  14. Li‐decorated black phosphorene: A promising platform for gas molecule adsorption

    Article • International Journal of Quantum Chemistry, June 2024, Wiley

    Dr Mohammad Izadyar

  15. Recent progress toward high-performance dye-sensitized solar cells: a review

    Article • Journal of the Iranian Chemical Society, February 2024, Springer Science + Business Media

    Dr Mohammad Izadyar

  16. Computational design of high affinity MIP-based biosensors for selective recognition of renal failure biomarkers: a DFT study and topological analysis

    Article • Journal of Polymer Research, November 2023, Springer Science + Business Media

    Dr Mohammad Izadyar

  17. Molecular engineering of inorganic halide perovskites and HTMs for photovoltaic applications

    Article • International Journal of Quantum Chemistry, September 2023, Wiley

    Dr Mohammad Izadyar

  18. Theoretical design of Au–DPPh–Au molecular junction for use in organic field-effect transistors

    Article • Journal of Physics and Chemistry of Solids, September 2023, Elsevier

    Dr Mohammad Izadyar

  19. Theoretical design of a new hydrogen storage based on the decorated phosphorene nanosheet by alkali metals

    Article • Journal of Physics and Chemistry of Solids, July 2023, Elsevier

    Dr Mohammad Izadyar

  20. New phosphonium bromobismuthate as selective catalytic reagent in the heterocyclization reactions

    Article • Applied Organometallic Chemistry, February 2023, Wiley

    Dr Mohammad Izadyar

  21. Theoretical design of molecularly imprinted polypyrrole biosensor for the detection of renal failure biomarkers

    Article • Molecular Systems Design & Engineering, January 2023, Royal Society of Chemistry

    Dr Mohammad Izadyar

  22. Solvent effect on the efficiency of triphenylamine-based dye-sensitized solar cells, molecular approach

    Article • Chemical Physics, September 2022, Elsevier

    Dr Mohammad Izadyar

  23. Quantum chemistry study on the anthropomorphic molecules: characterization, photovoltaic properties, and application

    Article • Journal of the Iranian Chemical Society, August 2022, Springer Science + Business Media

    Dr Mohammad Izadyar

  24. Anthropomorphic Molecules as the New Candidates for Photovoltaic Applications

    Article • March 2022, Wiley

    Dr Mohammad Izadyar

  25. Quantum chemistry calculations of S, P, and O-doping effect on the photocatalytic molecular descriptors of g-C3N4 quantum dots

    Article • Journal of the Iranian Chemical Society, March 2022, Springer Science + Business Media

    Dr Mohammad Izadyar

  26. Substitution effect on electronic and optical properties of Tetraphenyldipyranylidene; A theoretical study

    Article • Journal of Physics and Chemistry of Solids, March 2022, Elsevier

    Dr Mohammad Izadyar

  27. Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents

    Article • Molecular Physics, January 2022, Taylor & Francis

    Dr Mohammad Izadyar

  28. First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery

    Article • Materials Chemistry and Physics, January 2022, Elsevier

    Dr Mohammad Izadyar

  29. Solvent Effect on the Efficiency of Triphenylamine-Based Dye-Sensitized Solar Cells, Molecular Approach

    Article • August 2021, Springer Science + Business Media

    Dr Mohammad Izadyar

  30. QM/MD study on the ability of phosphorene for selective detection of amino acids

    Article • Journal of Molecular Liquids, August 2021, Elsevier

    Dr Mohammad Izadyar

  31. Substituent effects and mechanism studies in CO2 transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory

    Article • International Journal of Quantum Chemistry, July 2021, Wiley

    Dr Mohammad Izadyar

  32. Solvent effect on the efficiency of triphenylamine-based dye-sensitized solar cells, molecular approach

    Article • July 2021, Wiley

    Dr Mohammad Izadyar

  33. The effect of the central metal ion on photovoltaic properties of bacteriochlorin derivatives

    Article • Materials Today Communications, June 2021, Elsevier

    Dr Mohammad Izadyar

  34. Effect of electron donor and acceptor on the photovoltaic properties of organic dyes for efficient dye-sensitized solar cells

    Article • Physica B Condensed Matter, May 2021, Elsevier

    Dr Mohammad Izadyar

  35. Insight into the semiconducting performance of tetraphenyldipyranylidene derivatives in organic field‐effect transistors

    Article • International Journal of Quantum Chemistry, April 2021, Wiley

    Dr Mohammad Izadyar

  36. Insight into the semiconducting performance of tetraphenyldipyranylidene derivatives in organic field-effect transistors

    Article • March 2021, Wiley

    Dr Mohammad Izadyar

  37. Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells

    Article • International Journal of Quantum Chemistry, February 2021, Wiley

    Dr Mohammad Izadyar

  38. Substituent effects and Mechanism Studies in CO2 Transformation to Benzoxazinone Derivatives as Worthwhile N-containing Heterocycles: insight from DFT simulation

    Article • February 2021, Springer Science + Business Media

    Dr Mohammad Izadyar

  39. Theoretical Design of Functionalized Gold Nanoparticles as Antiviral Agents against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)

    Article • The Journal of Physical Chemistry Letters, November 2020, American Chemical Society (ACS)

    Dr Mohammad Izadyar

  40. Photovoltaic and spectroscopic properties of bacteriochlorin-based photosensitizer: molecular approach

    Article • Research on Chemical Intermediates, November 2020, Springer Science + Business Media

    Dr Mohammad Izadyar

  41. Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration

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

    Dr Mohammad Izadyar

  42. Molecular engineering of triphenylamine -based metal-free organic dyes for dye-sensitized solar cells

    Article • October 2020, Wiley

    Dr Mohammad Izadyar

  43. Insight into incident photon to current conversion efficiency in chlorophylls

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

    Dr Mohammad Izadyar

  44. Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H2 splitting and CO2 reduction

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

    Dr Mohammad Izadyar

  45. Insight into incident photon to current conversion efficiency in chlorophylls

    Article • August 2020, Wiley

    Dr Mohammad Izadyar

  46. P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study

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

    Dr Mohammad Izadyar

  47. Insight into incident photon to current conversion efficiency in chlorophylls

    Article • July 2020, Wiley

    Dr Mohammad Izadyar

  48. Fischer–Tropsch synthesis using zeolitic imidazolate framework (ZIF‐7 and ZIF‐8)‐supported cobalt catalysts

    Article • Applied Organometallic Chemistry, June 2020, Wiley

    Dr Mohammad Izadyar

  49. The reactivity enhancement in Diels–Alder cycloaddition of 1,3-diene by cation encapsulation to C60: a computational insight

    Article • Structural Chemistry, May 2020, Springer Science + Business Media

    Dr Mohammad Izadyar

  50. Recent Advances in Computational Methods for Biosensor Design

    Article • May 2020, Wiley

    Dr Mohammad Izadyar

  51. Temperature and molecular crowding effects on the sensitivity of T30695 aptamer toward Pb2+ion: a joint molecular dynamics simulation and experimental study

    Article • Molecular Simulation, April 2020, Taylor & Francis

    Dr Mohammad Izadyar

  52. Computational modeling of the kinetics and mechanism of the new generation of glutathione peroxidase nanomimic: selenosubtilisin and tellurosubtilisin

    Article • Journal of the Iranian Chemical Society, March 2020, Springer Science + Business Media

    Dr Mohammad Izadyar

  53. P-doped g-C3N4 as the efficient photocatalyst for CO2 conversion into value-added materials, a joint experimental and theoretical study

    Article • March 2020, Wiley

    Dr Mohammad Izadyar

  54. Computational modeling of the kinetics and mechanism of tellurium‐based glutathione peroxidase mimic

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

    Dr Mohammad Izadyar

  55. 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

  56. 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

  57. Theoretical study on the absorption of carbon dioxide by DBU-based ionic liquids

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

    Dr Mohammad Izadyar

  58. 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

  59. 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

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

    Article • Optik, December 2019, Elsevier

    Dr Mohammad Izadyar

  61. 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

  62. 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

  63. 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

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

    Article • Analytica Chimica Acta, September 2019, Elsevier

    Dr Mohammad Izadyar

  65. 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

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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

  71. 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

  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

  77. 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

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

    Article • Fuel, June 2018, Elsevier

    Dr Mohammad Izadyar

  79. 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

  80. 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

  81. 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

  82. 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

  83. 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

  84. 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

  85. 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

  86. 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

  87. 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

  88. 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

  89. 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

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

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

    Dr Mohammad Izadyar

  91. 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

  92. 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

  93. 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

  94. 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

  95. 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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 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

  104. 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

  105. 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

  106. 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

  107. 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

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

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

    Dr Mohammad Izadyar

  109. 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

  110. 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

  111. 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

  112. 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 Mohammad Izadyar

  113. 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

  114. 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

  115. 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

  116. 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

  117. 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

  118. 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

  119. 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

  120. 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

  121. 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

  122. 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

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

    Article • Solid State Sciences, July 2014, Elsevier

    Dr Mohammad Izadyar

  124. 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

  125. 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

  126. 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

  127. 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

  128. 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

  129. 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

  130. 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

  131. 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

  132. 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

  133. 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

  134. 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

  135. 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

  136. 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

  137. 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

  138. 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

  139. 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

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

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

    Dr Mohammad Izadyar

  141. 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

  142. 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

  143. 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

  144. 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

  145. 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

  146. 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

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

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

    Dr Mohammad Izadyar