List of Articles DFT

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  1 - The interface of FeCrP film with graphene-like BN: electronic, band alignment, and thermoelectric properties
  Mansoure Ilkhani
  10.30495/jtap.162204
• Open Access Article
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  2 - Effect of the vacancy on the electrical transport properties of boron nitride nanosheets
  Neda Dehghan Mohammad Reza Niazian Mojtaba Yaghobi Mohammad Ali Ramzanpour
  10.57647/j.jtap.2023.1701.11
• Open Access Article
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  3 - Structural and electronic properties of Li_n, B_n, N_n and O_n (n=1-4) clustering on graphene: Density functional theory calculations with dispersive forces correction.
  Malika Gallouze Mahrez Drir Abdelhafid Kellou
  10.57647/J.JTAP.2023.1702.20
• Open Access Article
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  4 - Enhancement of Seebeck coefficient with full spin polarization of CsMgN2 Thin Films: A DFT Study
  Rohangiz Ashtari Faregh Arash Boochani Seyedeh Razyeh Masharian
  10.57647/J.JTAP.2023.1702.23
• Open Access Article
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  5 - Molecular structure, vibrational spectra, UV–vis, NBO, and NMR analyses on nevirapine using ab initio DFT methods
  Shanmugam Srinivasan Julie Charles Jayaprakash Ramesh Govindaswamy Ranganathan Ramkumaar Thirumazhisai Jambulingam Bhoopathy Sethu Gunasekaran
  10.1186/2251-7235-7-51
• Open Access Article
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  6 - A DFT study of interaction of hydrogen molecules and (5,5) carbon nanotube with bioinspired functionalization
  Md Shahzad Khan Mohd Shahid Khan
  10.1186/2251-7235-7-56
• Open Access Article
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  7 - Density functional investigation of structures and energetics of pure and Sn-doped small lithium clusters
  Masoud Ansarino Shahab Zorriasatein
  10.1186/2251-7235-6-18
• Open Access Article
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  8 - Design, synthesis, and characterization of TPA-thiophene-based amide or imine functionalized molecule for potential optoelectronic devices
  Prashant K Sarswat Amarchand Sathyapalan Yakun Zhu Michael L Free
  10.1186/2251-7235-7-4
• Open Access Article
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  9 - Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study
  F. Lahourpour A. Boochani S. S. Parhizgar S. M. Elahi
  10.1007/s40094-019-0333-4
• Open Access Article
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  10 - Peculiar magnetic properties of NC6 and NC12 layered compounds from first principles
  Samir F. Matar
  10.1007/s40094-018-0297-9
• Open Access Article
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  11 - 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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  12 - 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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  13 - 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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  14 - 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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  15 - 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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  16 - Computational Investigation on Naphthoquinone Derivatives :Nuclear Magnetic Resonance (NMR) and Quantum mechanic
  shamsa sharifi
• Open Access Article
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  17 - Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor
  Elham Pournamdari
• Open Access Article
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  18 - Using Implicit/Explicit Salvation Models to Theoretical Study Tautomerism in 7H-purine-2, 6-diamine
  javad hosseini
• Open Access Article
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  19 - DFT study of the intermolecular interaction of 3,4-dinitropyrazole (DNP) and H2O
  Morteza Rouhani
• Open Access Article
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  20 - Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE.
  Muhammad Aziz Sohail Nadeem Muhammad Anwar
• Open Access Article
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  21 - Theoretical investigation about the adsorption of the Sarin nerve agent on C20 fullerene and its boron-doped derivative
  Morteza Rouhani
• Open Access Article
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  22 - 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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  23 - 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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  24 - 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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  25 - 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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  26 - 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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  27 - The Interaction between Dopamine and Carbon Nanotube: A DFT and NBO Approach
  M. Hesabi
• Open Access Article
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  28 - NBO Analysis of Structural and Electronic Properties in B30N20
  Rahim Esmkhani Majid Monajjemi
• Open Access Article
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  29 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
  E. Pournamdari M. Monajjemi
• Open Access Article
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  30 - 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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  31 - Steric effects on the Singlet–Triplet Energy Gaps of Seven Membered Ring silylenes, R2C6H6Si
  M. Nikoorazm E. Vessally E. Abolfathi
• Open Access Article
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  32 - 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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  33 - Investigation of NMR Shielding Tensors of Para-Sulfonato-calix 141 arene Complexation with some of Alkali metal atoms
  M. Sayadian L. Pishkar F. Mollaamin
• Open Access Article
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  34 - Ab initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
  K. Zare M. Monajjemi E. Zahedi H. Aghaie
• Open Access Article
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  35 - Thermodynamics, Solvents effects and 1H ,13C NMR Shielding :Theoretical studies of Adamantane
  Z. Bayat M. Monajjemi
• Open Access Article
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  36 - Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient
  M. Aghaie F. Naderi A. Menatian
• Open Access Article
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  37 - Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
  Fatih Ucun Serkan Kaya Halil Oturak
• Open Access Article
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  38 - Investingation and Chemisorption study of Oxygen Atoms and Cr (100) surface by DFT calculation
  A. Kazemi Babaheydari K. Zare F. Mollaamin
• Open Access Article
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  39 - A Theoretical Investigation of Kinetics and Mechanism of Aza-Cope Rearrangement
  M. R Zardoost S. A. Radati H. Davoudi M. R. Gholami H. Aghaei
• Open Access Article
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  40 - Thermodynamic Study and Total Energy Calculation for three systems of Enol↔Keto Tautomerism
  H. Aghaie M. Monajjemi L. Papei
• Open Access Article
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  41 - A Theoretical Study of the Stability and Dielectric Constants of Molybdate-Phosphonic Acid Complex
  M.H. Ghorbani R. Fazaeli A. Ghoorchian
• Open Access Article
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  42 - A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)
  N. Malmir B. Naderi F. Naderi
• Open Access Article
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  43 - 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
• Open Access Article
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  44 - 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
• Open Access Article
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  45 - 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
• Open Access Article
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  46 - Theoretical Study of electronic Structure of [CoF6]3" Complex embedded in Nano-Ring
  Mehrnoosh Khaleghian Majid Monajjemi
• Open Access Article
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  47 - Excited-State Parameters of One Intramolecular Cyclization by TD-DFT, CIS and ZINDO Methods
  M. H. Ghorbani R. Fazaeli A. Ghoorchian
• Open Access Article
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  48 - Interaction of alanine with lithium. I- the alanine–Li -n (H20) n (0–2) complexes
  A.V. Moradi M. T. Baei F. Mollaamin
• Open Access Article
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  49 - Classical DFT Study on Atomic Electronegativity
  Mohammad Hossien Ghorbani Reza Fazaeli Arash Ghoorehian
• Open Access Article
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  50 - DFT Study of Hydrogen Bonding on Calix[8]arene as Nanostructure Compound
  M. Sayadian K. Zare F. Mollaamin
• Open Access Article
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  51 - Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study
  M. Monajjemi A. Eghdami
• Open Access Article
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  52 - A Comparative DFT Study on Structural and Electronic Properties of C24 and Some of Its Derivatives: C12B6N6, B6N6C12 and B12N12
  M. Anafche F. Naderi
• Open Access Article
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  53 - Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
  Leila Pishkar Parisa R. Jamaat Somayeh Makarem
• Open Access Article
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  54 - 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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  55 - 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
• Open Access Article
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  56 - DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
  T. Ardalan M. Monajjemi H. Aghaie P. Ardalan
• Open Access Article
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  57 - 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
• Open Access Article
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  58 - IR spectroscopic study and DFT calculations on dibenzyltin dichloride
  Leile Rahimi Ahar Moayad Hossaini Sadr Karim Zare Samad Motameni Tabatabei
• Open Access Article
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  59 - DFT Study of Phenanthrene adsorption on a BN Nano-Ring
  Mehrnoosh Khaleghian Fatemeh Azarakhshi Masoome Sheikhi
• Open Access Article
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  60 - 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
• Open Access Article
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  61 - Derivation of ionization energy and electron affinity equations using chemical hardness and absolute electronegativity in isoelectronic series
  S. Kaya C. Kaya
• Open Access Article
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  62 - 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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  63 - 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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  64 - Electronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb)
  Eynallah Abolfathi
• Open Access Article
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  65 - Computational study of chemical properties of Captopril drug and the connected form to Fullerene (C60) as a medicine nano carrier
  Roya Ahmadi
• Open Access Article
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  66 - 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
• Open Access Article
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  67 - The influence of Tyrozine on energetic property in Graphene Oxide: A DFT studies
  Roya Ahmadi Reza Soleymani
• Open Access Article
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  68 - 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
• Open Access Article
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  69 - 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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  70 - The investigation of interaction between Cyclophosphamide and single walled Carbon Nanotubes with DFT and NBO
  Zahra Felegari Majid Monajjemi
• Open Access Article
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  71 - 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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  72 - 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
• Open Access Article
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  73 - 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
• Open Access Article
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  74 - 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
• Open Access Article
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  75 - Effect of using different hydrocolloids (CMC, Xantan) on quality properties of deep fat fried chicken nugget
  mahsa rezaee Babak Ghiassi Tarzi M. Gharachorloo
• Open Access Article
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  76 - Investigating the Possibility of Measuring Phenolic Compounds in Brown Sugar by DFT Method
  P. Mesgaran Karimi M. Honarvar
• Open Access Article
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  77 - Efficiency Measurement in Two-Stage Network Structures Considering Undesirable Outputs
  AR. Amirteimoori عباس طلوعی اشلاقی M. Homayounfar
• Open Access Article
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  78 - Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3
  R. Ghiasi E. Ebrahimi Mokaram
• Open Access Article
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  79 - Electronic Structure and Properties of Anticancer Active Molecule Ansa-titanocene Dichloride
  Reza Ghiasi Mozhdeh Shabani
• Open Access Article
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  80 - Adsorption of Citalopram on C60 nanocage as anti-depression drug carriers
  Saied Jamaladdin Emamjome Koohbanani Sayed Ali Ahmadi Dadkhoda Ghazanfari Enayatollah Sheikhhosseini
• Open Access Article
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  81 - Electroactive Materials Based on Thiophen: Study of the Doping and its Effect
  Si Mohamed Bouzzine Mohamed Hamidi Mohamed Bouachrine
• Open Access Article
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  82 - Investigations on Optoelectronic Properties of New low Gap Compounds Based on Pyrrole as Solar Cells Materials
  O. Ninis S.M. Bouzzine H. Toufik F. Lamchouri M. Abarkan M. Hamidi M. Bouachrine
• Open Access Article
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  83 - Experimental and Theoretical Study on One-pot, Synthesis of Some 4-Aryl-1,3,4,6,7,8-hexahydroquinazolin-2,5(1H,6H)-diones Derivatives (HHQs) using Nano K3AlF6
  Masoumeh Mehrabi Asadollah Farhadi Alireza Kiassat
• Open Access Article
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  84 - Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium
  Reza Ghiasi Nooshin Parseh
• Open Access Article
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  85 - 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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  86 - Investigations of New Low Gap Conjugated Compounds Based on Thiophene-Phenylene as Solar Cells Materials
  Mansour Amine Amina Amine Mohammed Hamidi Si Mohammed Bouzzine Mohammed Bouachrine
• Open Access Article
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  87 - A QSAR Study of 2-carboxamide-1,4-di-N-oxide quinoxaline Derivatives
  Mohamad Reza Talei Bavil Olyai Hadi Behzadi Payman Roonasi Khaton Taghipour
• Open Access Article
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  88 - Inductive Effect of Bioactive Intermolecular Hydrogen Bonding Complex of 1,2,4,5 –Tetrazine and Inorganic Acid by NMR and QTAIM
  Mohammad Hossein Ghorbani Arash Ghoorchian
• Open Access Article
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  89 - [n]Sila-acenes (n=2-4): The Influence of Ring Size on the Properties
  Hossein Ghiasi Reza Ghiasi
• Open Access Article
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  90 - A Combined Experimental and Theoretical Study of Optoelectronic and Structural Properties of a New Copolymer Based on Polyvinylcarbazole (PVK) and Poly (3-hexylthiophene) (PHT)
  Z. El Malki L. Bejjit M. Haddad M. Hamidi M. Bouachrine
• Open Access Article
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  91 - Quantum Chemical Investigation of the Photovoltaic Properties of Conjugated Molecules Based Oligothiophene and Carbazole
  N. Belghiti M.N. Bennani Si Mohamed Bouzzine Mohamed Hamidi Mohamed Bouachrine
• Open Access Article
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  92 - New Pt(II) Complexes with Heterocyclic Ligands Derived from Benzimidazole: Synthesis, Characterization, DFT Calculations and Catalytic Activities
  Parisa Sadeghzadeh Mehdi Pordel Safar Ali Beyramabadi Abolghasem Davoodnia
• Open Access Article
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  93 - A tautomerism in 2-amino-7H-purine-6-thiol: Theoretical study using implicit/explicit salvation models
  Aeyed Javad Hosseini بیتا محمداصغری
• Open Access Article
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  94 - Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results
  Vahidreza Darugar Mohammad Vakili Hosein Eshghi
• Open Access Article
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  95 - Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations
  محمد چهکندی Mahmood Ebrahimi
• Open Access Article
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  96 - 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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  97 - Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy
  Vahidreza Darugar Mohammad Vakili Sayyed Faramarz Tayyari
• Open Access Article
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  98 - A Study of the adsorption of CO on cobalt nanostructures: Cubic and hexagonal crystalline phases
  Fatemeh Dolati ali nakhaeipoura vahidreza darugar zohre Dolati vagehe afkhamy
• Open Access Article
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  99 - The electronic and molecular structures of some new Cu(II) complexes with tripodal amine ligands: DFT studies
  محمد چهکندی Mohammad Reza Meisami
• Open Access Article
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  100 - Conformational analysis of For-L-Ser-L-Ala-NH2 protected dipeptide using quantum calculations: A DFT study
  Behzad Chahkandi Rezvan Mohammad Abadi Mehdi Nekoei
• Open Access Article
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  101 - Effects of pivalate ligand substitutions on the electronic properties of chromium-wheels host complexes; A molecular modelling study.
  motahare sadeghi googheri
• Open Access Article
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  102 - Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene
  Mohammad Taghi Baei
• Open Access Article
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  103 - study of dithioglyoxal conformations and how it is formed from 1, 2-ditate by DFT method
  vahideh hadigheh rezvan
• Open Access Article
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