List of Articles Density functional theory

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  1 - Prediction of the structural and spectral properties for L,L-ethylenedicysteine diethylester (EC) and its complex with Technetium-99m radionuclide
  Mehdi Nabati
• Open Access Article
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  2 - Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory
  Mohammad Jalali Sarvestani Roya Ahmadi
• Open Access Article
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  3 - Structural Characteristics and Reactivity Relationship of some Thiophene Derivatives
  Moriam Adeoye
• Open Access Article
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  4 - Reactivity and aromaticity of hexasiline derivatives Si6XH5 (X = H, F, Cl, Br, COOH, NO2, NH2, CH3 and tBu)
  Mehdi Nabati
• Open Access Article
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  5 - Investigation Adsorption Tyrosine on Surface Single Walled Aluminum –Nitride and Doped-Si Aluminum-Nitride
  Morteza Keshavarz
  10.30495/jptc.2022.65378.1231
• Open Access Article
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  6 - Fullerene (C24) as a Nanocarrier for Procarbazine Anticancer Drug: A Density Functional Theory Investigation
  Mohammad Jalali Sarvestani Roya Ahmadi
  10.30495/jptc.2023.71046.1248
• Open Access Article
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  7 - Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of 3-picrylamino-1, 2, 4-triazole by Density Functional Theory
  Mohammad Jalali Sarvestani Roya Ahmadi
  10.30495/jptc.2023.71194.1249
• Open Access Article
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  8 - NMR and vibrational spectra of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2- b][1,2,4]triazine-4,8-dione: a joint of experimental and DFT
  M. R. Zardoost N. Nami M. Azimi
• Open Access Article
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  9 - Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study
  Mansoureh Pashangpour Vahid Ghaffari
• Open Access Article
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  10 - A Density Functional Theory Study of Boron Nitride Nano-Ribbons
  Mahmoud Mirzaei
• Open Access Article
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  11 - A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes
  Shahla Hamedani Hossein Aghaie Shahram Moradi
• Open Access Article
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  12 - Computational studies of carbon decorated boron nitride nanocones
  A. Nouri M. Mirzaei M. Yousefi
• Open Access Article
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  13 - Density Functional Theory Studies of Defects in the (5,5) Silicon Nanotube
  M. Ilkhani M. Mirzaei
• Open Access Article
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  14 - Theoretical study of tetrahedrane derivatives
  Mehdi Nabati Mehrdad Mahkam Yaser Gholizade Atani
• Open Access Article
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  15 - Kinetic and thermodynamic study of substituent effect on the Claisen rearrangement of para-substituted SI aryl ether: a Hammett study via DFT
  S. R. Emamian M. R. Zardoost K. Zare E. Zahedi H. Aghaie
• Open Access Article
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  16 - Investigating the Effects of Molecular Oxygen Impurity on the Quadrupole Coupling Constants of Boron Nitride Nanotubes: Computational Studies
  A. Nouni M. Yousefi M. Mirzaei
• Open Access Article
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  17 - Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)
  Atefe Nejati Hasan Tashakori Faramarz Kanjouri Amirhosein Esmailian
• Open Access Article
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  18 - Thermodynamics of CO2 reaction with methylamine in aqueous solution: A computational study
  M. Hajmalek K. Zare H. Aghaie
• Open Access Article
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  19 - A computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes
  M. Anafcheh F. Naderi M. Ezatvar H. Masoomi
• Open Access Article
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  20 - A density functional theory study of the region selectivity of the Diels –Aldercyclo addition of 2 methyl- substituted diene with selected dienophiles
  A. Nouri E. Zahedi F. Joneydi Jafari S. Sedaghat
• Open Access Article
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  21 - Theoretical Approach for Detection of POCl3 Molecule by the Boron Nitride Nanosheet-based Sensing Nanodevices
  
• Open Access Article
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  22 - Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)
  Mehdi Nabati
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  23 - Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties
  Nasrin Zeighami Asadollah Boshra Ahmad Reza Oliaey
• Open Access Article
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  24 - Density Functional Study on Stability and Structural Properties of Cu n clusters
  Sepideh Ketabi Giti Ghasemi
• Open Access Article
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  25 - Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)
  Maryam Ahangari-Givi Jamshid Najafpour Khadijeh Kalateh
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  26 - A quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles)
  Mehdi Nabati