List of Articles density functional theory

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  1 - A Theoretical Study of H2S and CO2 Interaction with the Single-Walled Nitrogen Doped Carbon Nanotubes
  M. Oftadeh M. Rezaeisadat A. Rashidi
• Open Access Article
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  2 - Structural and electronic properties of N-doped TiO2 anatase nanoparticles and their effects on the adsorption of Hydrazine (N2H4) molecule: A first-principles study
  
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  3 - Investigating Stability and Solubility Properties of Cyclophosphamide-Functionalized (8,0) and (4,4) CNT Complexes in Water: Computational Studies
  
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  4 - Adsorption of Melphalan on the Surface of Single-Walled Carbon Nanotube: A DFT Study
  
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  5 - 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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  6 - NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations
  
• Open Access Article
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  7 - Fullerene (C20) as a potential Nano carrier for the delivery of Procarbazine: A DFT study
  
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  8 - Theoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory
  
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  9 - Theoretical study of reduced benzopyran to CO2 by rTiO2-NP
  
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  10 - Theoretical study of the interaction of harmful heroin molecule with N-doped TiO2 anatase nanoparticles
  
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  11 - Density functional theory study of adsorption of acid red 33 Dye on the single-walled BN nanotubes
  
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  12 - Quantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
  
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  13 - Computational investigation of the influence of carbon nanostructures on the properties of energetic TATB substance by DFT method
  
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  14 - TiO2/Graphene oxide nanocomposite as an ideal NO gas sensor: A density functional theory study
  
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  15 - Investigation of fullerene (C60) effects on chemical properties of Metoprolol: A DFT study