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    • 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
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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
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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
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        8 - Using Implicit/Explicit Salvation Models to Theoretical Study Tautomerism in 7H-purine-2, 6-diamine
        javad hosseini
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        9 - DFT study of the intermolecular interaction of 3,4-dinitropyrazole (DNP) and H2O
        Morteza Rouhani
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        10 - Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE.
        Muhammad Aziz Sohail Nadeem Muhammad Anwar
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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
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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.
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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
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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
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        17 - The Interaction between Dopamine and Carbon Nanotube: A DFT and NBO Approach
        M. Hesabi
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        18 - NBO Analysis of Structural and Electronic Properties in B30N20
        Rahim Esmkhani Majid Monajjemi
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        19 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
        E. Pournamdari M. Monajjemi
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        20 - Decontamination of DMMP by adsorption on ZnO, A Computational Study
        F. R. Nikmaram J. Najafpour M. Ashrafi Shahri
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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
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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
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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
      • Open Access Article
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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
      • Open Access Article
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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
      • Open Access Article
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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
      • Open Access Article
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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
      • Open Access Article
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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
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