List of Articles DFT calculation

• Open Access Article
  • Abstract Page
  • Full-Text
  
  1 - 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
  • Abstract Page
  • Full-Text
  
  2 - 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
  • Abstract Page
  • Full-Text
  
  3 - 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
  • Abstract Page
  • Full-Text
  
  4 - NBO Analysis of Structural and Electronic Properties in B30N20
  Rahim Esmkhani Majid Monajjemi
• Open Access Article
  • Abstract Page
  • Full-Text
  
  5 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
  E. Pournamdari M. Monajjemi
• Open Access Article
  • Abstract Page
  • Full-Text
  
  6 - 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
  • Abstract Page
  • Full-Text
  
  7 - 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
  • Abstract Page
  • Full-Text
  
  8 - Electronic Structure and Properties of Anticancer Active Molecule Ansa-titanocene Dichloride
  Reza Ghiasi Mozhdeh Shabani
• Open Access Article
  • Abstract Page
  • Full-Text
  
  9 - Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium
  Reza Ghiasi Nooshin Parseh
• Open Access Article
  • Abstract Page
  • Full-Text
  
  10 - 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
  • Abstract Page
  • Full-Text
  
  11 - [n]Sila-acenes (n=2-4): The Influence of Ring Size on the Properties
  Hossein Ghiasi Reza Ghiasi
• Open Access Article
  • Abstract Page
  • Full-Text
  
  12 - 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
  • Abstract Page
  • Full-Text
  
  13 - Fluorouracil functionalized Pt-doped carbon nanotube as drug delivery nanocarrier for anticarcinogenic drug: a B3LYP-D3 study
  Zahra Khalili Masoud Darvish Ganji Maryam Mehdizadeh
  10.22034/jna.2018.543692
• Open Access Article
  • Abstract Page
  • Full-Text
  
  14 - Efficient Epoxidation of Alkenes using New Organometallic Catalysts ((E)-2,6-dimethoxy-4-((2-(5-methyl-1,3,4-thiadiazol-2-yl)hydrazono)methyl)phenol M: Cr, Fe, Co, Cu): An Antimicrobial and Theoretical Study of Catalyst
  Rasha Mahmood Mohammed Abowd Asmaa Sabti
  10.30495/ijc.2023.1986079.2007
• Open Access Article
  • Abstract Page
  • Full-Text
  
  15 - Neighboring group’s effect in sigmatropic migration on indol rings. A theoretical study and NBO analysis
  Saeed Jameh-Bozorghi Zahra Javanshir Fatemeh Naseri Maryam Darvishpoor