List of Articles ensity functional theory

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  1 - Mechanical properties of CaN, SrN, and BaN compounds by density functional theory
  Homa Sadat Sharifzadeh Sima Sadat Sharifzadeh Faramarz Kanjouri Amirhosein Esmailian
  10.1186/2251-7235-7-16
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  2 - Investigation of structural and electronic transport properties of graphene and graphane using maximally localized Wannier functions
  Mansoureh Pashangpour Vahid Ghaffari
  10.1186/2251-7235-7-9
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  3 - First principles study on structural and magnetic properties of small and pure carbon clusters (Cn, n = 2 - 12)
  Mahdi Afshar Mahboobeh Babaei Amir Hossein Kordbacheh
  10.1007/s40094-014-0136-6
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  4 - The effect of structural defects on the electron transport of MoS2 nanoribbons based on density functional theory
  Farahnaz Zakerian Morteza Fathipour Rahim Faez Ghafar Darvish
  10.1007/s40094-019-0320-9
• Open Access Article
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  5 - The structural properties of boron and nitrogen adsorption on benzene molecule: a density functional study
  Samaneh S. Hoseini Edris Faizabadi
  10.1007/s40094-015-0167-7
• Open Access Article
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  6 - First principle study of the effect of defects on performance of single-molecule pentacene field effect transistors
  Bahniman Ghosh Akash Gramin
  10.1007/s40094-015-0182-8
• Open Access Article
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  7 - Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study
  R. Majidi H. Eftekhari H. Bayat Kh. Rahmani A. M. Khairogli
  10.1007/s40094-019-00353-5
• Open Access Article
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  8 - 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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  9 - 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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  10 - Structural Characteristics and Reactivity Relationship of some Thiophene Derivatives
  Moriam Adeoye
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  11 - 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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  12 - 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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  13 - 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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  14 - 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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  15 - 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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  16 - 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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  17 - A Density Functional Theory Study of Boron Nitride Nano-Ribbons
  Mahmoud Mirzaei
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  18 - 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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  19 - Computational studies of carbon decorated boron nitride nanocones
  A. Nouri M. Mirzaei M. Yousefi
• Open Access Article
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  20 - Density Functional Theory Studies of Defects in the (5,5) Silicon Nanotube
  M. Ilkhani M. Mirzaei
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  21 - Theoretical study of tetrahedrane derivatives
  Mehdi Nabati Mehrdad Mahkam Yaser Gholizade Atani
• Open Access Article
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  22 - 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
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  23 - 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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  24 - 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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  25 - Thermodynamics of CO2 reaction with methylamine in aqueous solution: A computational study
  M. Hajmalek K. Zare H. Aghaie
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  26 - 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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  27 - 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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  28 - 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
• Open Access Article
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  29 - Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties
  Nasrin Zeighami Asadollah Boshra Ahmad Reza Oliaey
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  30 - Density Functional Study on Stability and Structural Properties of Cu n clusters
  Sepideh Ketabi Giti Ghasemi
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  31 - 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
• Open Access Article
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  32 - A quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles)
  Mehdi Nabati
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  33 - Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores
  Reza Ghiasi Azadeh Heidarbeigi
• Open Access Article
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  34 - Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3
  R. Ghiasi E. Ebrahimi Mokaram
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  35 - Relationship between 13C NMR Parameters and Antimalarial activity of Cryptolepine Isosteres
  Mohamad Reza Talei Bavil Olyai Hadi Behzadi Payman Roonasi
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  36 - The Stability and Properties of Mn+@ C26-2nBnNn(M= alkaline and earth alkaline metals; n=0, 3) Complexes for Synthesis Application
  Reza Ghiasi Hadi Bharifar Simzar Hosseinzade Mohammad Ail Zarinfard Amir Hossein Hakimyoun
• Open Access Article
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  37 - Study on Sunitinib Adsorption on Graphene Surface as an Anticancer Drug
  Sepideh Tanreh Abolghasem Shameli Ebrahim Balali
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  38 - A Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes
  Fatemeh Azarakhshi Nazanin Farhadyar Mehrnoosh Khaleghian
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  39 - Theoretical investigation of tautomerisation of 3-Amino-1H-1,2,4-Triazol-5(4H)-One by using quantum calculations by DFT method.
  بهزاد چهکندی
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  40 - Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study
  Zainab Moosavi-Tekyeh
• Open Access Article
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  41 - Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives
  Mansoureh Zahedi-Tabrizi Maryam Bargi
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  42 - Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT)
  Hossein Azizi Toupkanloo
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  43 - QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors
  Nosrat Madadi Mahani Alireza Mohadesi zarandi Najmeh Mohammadi
• Open Access Article
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  44 - DFT-based study on Melphalan absorption on defective graphene-doped Si, Al and p
  abolghasem shameli soha sabzalivand
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  45 - Compare power links S=O and C=O Saccharin in complexes tetraaquabissaccharinato Copper(II) and tetraaquabissaccharinatozinc(II), Using density functional theory(DFT) and Natural bond orbital(NBO)
  masoud memar
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  46 - Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy
  Vahidreza Darugar Mohammad Vakili Sayyed Faramarz Tayyari
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  47 - A Theoretical Study on Three Tautomeric Forms of Lenalidomide with Density Functional Theory
  abolghasem shameli Shima Jonidei
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  48 - Investigation of the IntraMolecular Hydrogen Bonding in Halo, Methoxy, and Cyano-Malonealdehyde Derivatives
  Hadi Zare yousefkhani mohammad vakili vahidreza darugar
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  49 - Synthesis, Structure and vibrational assignment of bis(3-amino-1- phenyl-2-buten-1-onato) nickel(II)
  mina jamialahmadi
• Open Access Article
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  50 - Quetiapine Adsorption on the Surface of Fullerene (C20): A Thermodynamic Study
  Mohammad Reza Jalali Sarvestani
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  51 - Theoretical study on the kinetics and mechanism of the atmospheric oxidation of acenaphthylene initiated by hydroxyl radical. Hydrogen Abstraction pathway
  maryam talebi Ehsan Zahedi Abolfazl Shiroudi Behzad Chahkandi
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  52 - Investigating Levodopa Adsorption on the Surface of Graphene and Carbon Nanocone by Density Functional Theory
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
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  53 - The DFT studies on molecular configurations of Azacitidine
  abolghasem shameli samira naseri
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  54 - A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12)
  Mohammad Reza Jalali Sarvestani
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  55 - A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT
  Ehsan Zahedi majid mozaffari Malihe Arab
• Open Access Article
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  56 - Cu (I)-Catalyzed C-C and C-N Coupling Reactions from a Theoretical Point of View
  Fatemeh Zarkoob Alireza Ariafard
• Open Access Article
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  57 - Theoretical investigation of Curtius rearrangement of oxalyl di azide molecule using quantum calculations in gas phase and solution
  Roghaye Taheryan بهزاد چهکندی Ehsan Zahedi
• Open Access Article
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  58 - Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene
  Mohammad Taghi Baei
• Open Access Article
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  59 - Energetic and electronic properties of bilirubin photoisomerization products using density functional theory
  Maryam Taheri احسان زاهدی Mohammad Taghi Baei
• Open Access Article
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  60 - Theoretical Study of Some Imidazo[1,2-a]Pyrimidines: Structural Optimization, Mechanism and Spectroscopy
  maryam khashi ali beyramabadi abolghasem davoodnia niloofar vafaeenejad
• Open Access Article
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  61 - Calculation of optical properties of Na2S in different phases
  Hamdollah salehi Emel Abdoullahi
• Open Access Article
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  62 - The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange
  ahdieh Sadeghpour Farzaneh Zanjanchi
• Open Access Article
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  63 - Investigation of Phononic and thermal properties of Gallium Phosphide in two Zincblend and hexagonal phases
  Hamdollah salehi shiva mokhavat Peiman Amiri
• Open Access Article
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  64 - Investigating the adsorption and antioxidant properties of Gallic acid on surface the B12N12 fullerene using quantum mechanical DFT and Molecular Docking
  Mohammad Taghi Baei khadijeh tavakoli hafshejani
• Open Access Article
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  65 - Synthesis and application of core-shell magnetic molecularly imprinted polymer for the selective extraction of metronidazole from biological fluids: Isotherms and kinetic
  Raheleh Sanjari maryam kazemipour mehdi ansari leila zeidabadinejad
  10.30495/qafj.2022.1965857.1036
• Open Access Article
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  66 - Structural and electronic properties of SiC2 monolayer in the presence of acetaldehyde gas: Application feasibility as a gas sensor
  Khalil Seidali Javanmardi Zahra Karami Horastani
• Open Access Article
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  67 - Theoretical study of methane adsorption on the (8,0) single wall carbon nanotube decorated with Ag-Pd dimer
  Zahra Karami Horastani Saber Jamali Hajiani
• Open Access Article
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  68 - Theoretical study of the para chlorophenol adsorption on phosphorus-doped polypyrrole with DFT
  Mozafar Rezaee Shahrbanoo Rahman setayesh
• Open Access Article
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  69 - Calculation the thermodynamic parameters of some imidazolidin-2,5-diones by using DFT method
  Farideh Khatib Asadollah Farhadi
• Open Access Article
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  70 - Quantum chemistry study on the regioselective behavior of 1,3-dipolar cycloaddition reaction of azides with various substituted cyclooctynes
  Marzieh Omrani Tayebeh Hosseinnejad
• Open Access Article
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  71 - DFT studies of the hydroquinone adsorption on polypyrrole
  Mozafar Rezaee Shahrbanoo Rahman setayesh
• Open Access Article
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  72 - A Theoretical Study of H2S and CO2 Interaction with the Single-Walled Nitrogen Doped Carbon Nanotubes
  M. Oftadeh M. Rezaeisadat A. Rashidi
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  73 - Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study
  M. Khaleghian F. Azarakhshi G.R. Ghshami
• Open Access Article
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  74 - Ab initio Calculation for Photocurrent in Silicon p-n Junction: the First-Order Perturbation Theory
  Majid Ghandchi Hossein Fazlalipour
• Open Access Article
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  75 - A Computational Study on 3-Picrylamino-1,2,4-triazole Adsorption on the Surface of Carbon Nanocone
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
• Open Access Article
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  76 - A Computational Study on Lomustine Adsorption on the Surface of Graphene Quantum Dots
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
• Open Access Article
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  77 - A Computational Study on Melphalan Adsorption on the Surface of Graphene Quantum Dots
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
• Open Access Article
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  78 - Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.02.010
• Open Access Article
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  79 - Effect of Li doping on the structural, electronic and magnetic properties of Mn(N, As)
  Monir Kamalian Abdus Salam Sepahi Zeinab Moradi
  10.22034/jna.2020.1912784.1235
• Open Access Article
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  80 - Exploration of the adsorption of caffein molecule on the TiO2 nanostructures: A density functional theory study
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2018.561204.1072
• Open Access Article
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  81 - Adsorption of Vitamin C on a Fullerene Surface: DFT Studies
  Rezvan Baniasadi Kun Harismah Maryam Sadeghi Mahmoud Mirzaei
  10.22034/jna.2017.01.001
• Open Access Article
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  82 - Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.01.010
• Open Access Article
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  83 - Exploration of the adsorption of caffeine molecule on the TiO2 nanostructures: A density functional theory study
  Amirali Abbasi
  10.22034/jna.2018.545581
• Open Access Article
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  84 - Effect of Li doping on the structural, electronic, and magnetic properties of Mn(N, As)
  Monir Kamalian Abdus Salam Sepahi Zeinab Moradi
  10.22034/jna.2021.690108
• Open Access Article
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  85 - Ab-initio Investigation of Mechanical Properties of MX2(M=Zr, Hf; X=S, Se, Te) Transition Metal Dichalcogenides Nano Tubes (TMDNTs)
  Abdollah Haji Malekkheili Mojtaba Yaghoubi Alireza Amani
• Open Access Article
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  86 - Substituent effect on the stability and electronic properties of naphthalene and azulene: A computational investigation
  Reza Jafari Reza Ghiasi Bita Mohtat
• Open Access Article
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  87 - Evaluation of adsorption potential of Buprenorphine drug from blood plasma by its molecular imprinted polymer; a joint experimental and theoretical study
  Maryam Khanlari Bahram Daraei Leila Torkian Maryam Shekarchi Mohammad Reza Manafi
• Open Access Article
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  88 - Theoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex
  S. Ali Beyramabadi Ali Morsali
• Open Access Article
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  89 - Gas contaminants capturing by gamma-carbonic anhydrase catalyst: A quantum chemical approach
  Mina Ghiasi Nahal Majdoddin Ebrahim Esalati
• Open Access Article
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  90 - Simulation and investigation of the optical properties of yttrium carbide Yn+1Cn (n =1, 2, and 3) Nano-MXenes
  Amir Aliakbari Peiman Amiri Zeynab Amoudeh
• Open Access Article
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  91 - DFT/NBO Analysis of Interaction between 4-hydroxycoumarin and Single Walled Carbon Nanotubes in Pistachio
  Azar Bagheri
  10.22034/jon.2020.1895785.1083
• Open Access Article
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  92 - A theoretical study on interactions between Berberine as an anticancer drug and DNA
  Aiyoub Parchehbaf Jadid Leila Zarefatin Leila Javadi
• Open Access Article
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  93 - شبیه‌سازی میکروکپسول‌های تقویت‌شده توسط نانولوله‌های کربنی موجود در مواد خودترمیم پایه کپسولی
  جعفر اسکندری‌جم فاطمه خانی محمود فرهادی‌نیا
• Open Access Article
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  94 - Computational Investigation on Structural Properties of Carbon Nanotube Binding to Nucleotides According to the QM Methods
  Nima Karachi Masoomeh Emadi Mojtaba Servatkhah
• Open Access Article
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  95 - First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
  Hamdollah Salehi Firoozeh Anis Hoseini
• Open Access Article
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  96 - Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds
  Hamdollah Salehi peiman Amiri rohollah zare Hasanabad
• Open Access Article
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  97 - Carbon Monoxide Gas Sensor Based on ZrSe2 monolayer nanosheet
  Soroush Karimi Khorrami Masoud Berahman Mojtaba Sadeghi
  10.30495/jopn.2022.29652.1250
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  98 - First-principles study of optical aspects of Penta-graphene and T-Carbon under external stress and hydrostatic pressure
  Hamidreza Alborznia
• Open Access Article
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  99 - Defective HfS2 nanoribbons: the influence of vacancy defects and different atoms at the edge on this material with the first principle calculations
  Mazdak Ghaedsharafi Mohammad Reza Moslemi Farshad Pesaran
  10.30495/jopn.2024.32605.1304