List of Articles DFT

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  1 - Corrosion Inhibition of 5-Methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxyaldehyde on Mild Steel in 1.0 M HCl: Gravimetric Method and DFT Study.
  Banjo Semire O.F Adekunle S.B Akanji V Adewumi
• Open Access Article
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  2 - The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study
  Mahdi Rezaei Sameti M. Rakhshi
• Open Access Article
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  3 - Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations
  Masoome Sheikhi Siyamak Shahab
• Open Access Article
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  4 - Quantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations
  Masoome Sheikhi Siyamak Shahab Ali Ramazani
• Open Access Article
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  5 - Electronic Structure, Biological Activity, Natural Bonding Orbital (NBO) and Non-Linear Optical Properties (NLO) of Poly-Functions Thiazolo [3,2-a]Pyridine Derivatives. DFT Approach
  Shimaa Hussien hussien moustafa
• Open Access Article
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  6 - Computational Investigation on Naphthoquinone Derivatives :Nuclear Magnetic Resonance (NMR) and Quantum mechanic
  shamsa sharifi
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  7 - Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor
  Elham Pournamdari
• Open Access Article
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  8 - Using Implicit/Explicit Salvation Models to Theoretical Study Tautomerism in 7H-purine-2, 6-diamine
  javad hosseini
• Open Access Article
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  9 - DFT study of the intermolecular interaction of 3,4-dinitropyrazole (DNP) and H2O
  Morteza Rouhani
• Open Access Article
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  10 - Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE.
  Muhammad Aziz Sohail Nadeem Muhammad Anwar
• Open Access Article
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  11 - Theoretical investigation about the adsorption of the Sarin nerve agent on C20 fullerene and its boron-doped derivative
  Morteza Rouhani
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  12 - TD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives
  Shimaa Hussien hussien moustafa Nabil H. Amin Magdy A. Ibrahima ELShimaa Ibrahima
• Open Access Article
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  13 - The NBO, AIM, MEP, thermodynamic and quantum parameters investigations of Pyrrole 2-carboxylic acid molecule adsorption on the pristine and Ni doped B12N12 nano cage
  Mahdi Rezaei Sameti Zamanian F.
• Open Access Article
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  14 - The interaction of 5-Flucytosine drug with pristine and (n=1,2,3)H+ ions functionalized B12N12 nanocage: A DFT, TD-DFT, NLO and AIM study
  Mahdi Rezaei Sameti Samira Dosti Tapgombadi
  10.30495/jptc.2021.20866
• Open Access Article
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  15 - AB Initio Calculations and IR Studies of Tautometric forms of Uracil and Cytosine and comparing results in different temperatures (25˚C, 37˚C and 40˚C).
  M. Monajjemi R. Nikmaram F. Mollaamin Z. Azizi
• Open Access Article
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  16 - Theoretical Analysis on the Conformational Features of the HCO—Gly—L—Leu—NH2 Protected Dipeptide Motif: Ab initio and DFT Exploratory
  B. Chahkandi M. Chahkandi S. M. Sadati Amin M. Giahi
• Open Access Article
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  17 - The Interaction between Dopamine and Carbon Nanotube: A DFT and NBO Approach
  M. Hesabi
• Open Access Article
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  18 - NBO Analysis of Structural and Electronic Properties in B30N20
  Rahim Esmkhani Majid Monajjemi
• Open Access Article
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  19 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
  E. Pournamdari M. Monajjemi
• Open Access Article
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  20 - Decontamination of DMMP by adsorption on ZnO, A Computational Study
  F. R. Nikmaram J. Najafpour M. Ashrafi Shahri
• Open Access Article
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  21 - Steric effects on the Singlet–Triplet Energy Gaps of Seven Membered Ring silylenes, R2C6H6Si
  M. Nikoorazm E. Vessally E. Abolfathi
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  22 - A Theoretical Study on Cycloaddition of 2-Ethyny1-2, 3-Dihdrofurane and Phenyl Azide
  Seyyed Amir Siadati Mohammad R. Zardoost Mohamad R. Emadi Toosse
• Open Access Article
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  23 - Investigation of NMR Shielding Tensors of Para-Sulfonato-calix 141 arene Complexation with some of Alkali metal atoms
  M. Sayadian L. Pishkar F. Mollaamin
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  24 - Ab initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
  K. Zare M. Monajjemi E. Zahedi H. Aghaie
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  25 - Thermodynamics, Solvents effects and 1H ,13C NMR Shielding :Theoretical studies of Adamantane
  Z. Bayat M. Monajjemi
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  26 - Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient
  M. Aghaie F. Naderi A. Menatian
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  27 - Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
  Fatih Ucun Serkan Kaya Halil Oturak
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  28 - Investigation on the effect of trifluoromethyl group on the [3+2] cycloadditions of thiocarbonyl S-methanides with α, β-unsaturated ketones: A theoretical study using DFT
  
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  29 - Investingation and Chemisorption study of Oxygen Atoms and Cr (100) surface by DFT calculation
  A. Kazemi Babaheydari K. Zare F. Mollaamin
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  30 - A Theoretical Investigation of Kinetics and Mechanism of Aza-Cope Rearrangement
  M. R Zardoost S. A. Radati H. Davoudi M. R. Gholami H. Aghaei
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  31 - Thermodynamic Study and Total Energy Calculation for three systems of Enol↔Keto Tautomerism
  H. Aghaie M. Monajjemi L. Papei
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  32 - A Theoretical Study of the Stability and Dielectric Constants of Molybdate-Phosphonic Acid Complex
  M.H. Ghorbani R. Fazaeli A. Ghoorchian
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  33 - A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)
  N. Malmir B. Naderi F. Naderi
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  34 - QTAIM study of Bonding and Structure of Pure Atomic Clusters,Part III : Nn Clusters (n= 4,6)
  Seyed Abdolreza Sadjadi Gholam Hossein Shafiee Amin Ebadi
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  35 - Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex
  M. H. Ghorbani M. R. Talei-Bavil-Olyai H. Aghaie
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  36 - Investigation of chemical adsorption of CO, CO2, [12 and NO molecules on inside and outside of single-wall nanotube using HF and DET calculations
  M. Keshavarz M. Beheshti
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  37 - Theoretical Study of electronic Structure of [CoF6]3" Complex embedded in Nano-Ring
  Mehrnoosh Khaleghian Majid Monajjemi
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  38 - Excited-State Parameters of One Intramolecular Cyclization by TD-DFT, CIS and ZINDO Methods
  M. H. Ghorbani R. Fazaeli A. Ghoorchian
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  39 - Interaction of alanine with lithium. I- the alanine–Li -n (H20) n (0–2) complexes
  A.V. Moradi M. T. Baei F. Mollaamin
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  40 - Investigation of the Molecules Obtained from Marijuana: Computational Study of Spectral, Structural and Docking
  
• Open Access Article
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  41 - Classical DFT Study on Atomic Electronegativity
  Mohammad Hossien Ghorbani Reza Fazaeli Arash Ghoorehian
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  42 - DFT Study of Hydrogen Bonding on Calix[8]arene as Nanostructure Compound
  M. Sayadian K. Zare F. Mollaamin
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  43 - Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study
  M. Monajjemi A. Eghdami
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  44 - A Comparative DFT Study on Structural and Electronic Properties of C24 and Some of Its Derivatives: C12B6N6, B6N6C12 and B12N12
  M. Anafche F. Naderi
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  45 - Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
  Leila Pishkar Parisa R. Jamaat Somayeh Makarem
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  46 - DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals
  Kazem Mahanpoor Majid Saghi Mohammad Hosein Bigtan
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  47 - Impact of Lewis acid catalyst on the regioselectivity and kinetics of 1,3-dipolar cycloaddition reaction of azidobenzene with acrolein: a theoretical study using DFT
  F. Shams S. R. Emamian E. Zahedi
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  48 - DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
  T. Ardalan M. Monajjemi H. Aghaie P. Ardalan
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  49 - Quantum Chemical Modeling of 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate: Molecular Structure, Spectroscopic (FT-IR, NMR, UV) Investigations, FMO, MEP and NBO Analysis Based on HF and DFT Calculations
  Mehdi Nouri Angoran Ali Ramazani Masoome Sheikhi
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  50 - IR spectroscopic study and DFT calculations on dibenzyltin dichloride
  Leile Rahimi Ahar Moayad Hossaini Sadr Karim Zare Samad Motameni Tabatabei
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  51 - DFT Study of Phenanthrene adsorption on a BN Nano-Ring
  Mehrnoosh Khaleghian Fatemeh Azarakhshi Masoome Sheikhi
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  52 - A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels
  F. Naderi H. Hajizadeh H. Masoomi A. R. Salehi
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  53 - Derivation of ionization energy and electron affinity equations using chemical hardness and absolute electronegativity in isoelectronic series
  S. Kaya C. Kaya
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  54 - Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
  Masoome Sheikhi Ebrahim Balali Hadi Lari
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  55 - Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
  Semire Banjo Oyebamiji Abel Kolawole
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  56 - Electronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb)
  Eynallah Abolfathi
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  57 - Computational study of chemical properties of Captopril drug and the connected form to Fullerene (C60) as a medicine nano carrier
  Roya Ahmadi
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  58 - Investigation of Variations of Isotropic g- and A- Values with Orientation of Trapped O2−, N2− and Cl2− Radicals in KCl and NaCl Crystals
  Fatih Ucun Serkan Kaya
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  59 - The influence of Tyrozine on energetic property in Graphene Oxide: A DFT studies
  Roya Ahmadi Reza Soleymani
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  60 - Energetical and structural investigation for equatorial/axial conversion of different substituents on piperidine and phosphorinane: A theoretical study
  Fereshteh Naderi M. Hassan Khodabandeh Sedigheh Rezaeianpour
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  61 - Prediction of accurate pKa values of some α-substituted carboxylic acids with low cost of computational methods
  M. Abul Kashem Liton Sabrina Helen Mukta Das Dipa Islam M. Rabiul Karim
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  62 - The investigation of interaction between Cyclophosphamide and single walled Carbon Nanotubes with DFT and NBO
  Zahra Felegari Majid Monajjemi
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  63 - 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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  64 - Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study
  Jumber Kereselidze Marine Kvaraia George Mikuchadze
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  65 - A competitive Diels-Alder/1, 3-dipolar cycloaddition reaction of1-H-imidazole 3-oxide toward sulfonyl methane. A DFT study on the energetic and regioselectivity
  Saeedreza Emamian
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  66 - FT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD
  Mohammad Mahdi Akbarzadeh Khirollah Mehrani Shahriar Ghammamy Vahideh Hadigheh Rezvan