List of Articles DFT

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  1 - Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier
  
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  2 - Theoretical investigation of encapsulation of the two azomethine derivatives into BN(6,6-8) nanotube: a DFT study
  
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  3 - NBO analysis and theoretical thermodynamic study of (5,5) & (6,6) armchair carbon nanotubes via DFT method
  
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  4 - Quantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube
  
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  5 - New Method for Synthesis of Zinc Metaborate Zn4B6O13 Crystals via Sol-Gel Process and Investigation of DFT Calculations
  
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  6 - Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
  
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  7 - Electron Paramagnetic Resonance Studies of the Effects of π-donor Ligand and B18N18 Nanoring Field on Energy Gaps
  
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  8 - Investigation of N-doped Graphene as an Absorbent for some Gases: A DFT Study
  
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  9 - The Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study
  
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  10 - DFT and NBO analysis on conformers of dioxaphosphinane derivatives
  
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  11 - Hydrothermal Synthesis, Characterization, Optical Properties of Lithium Meta- and Disilicate Nanomaterials and Theoretical Calculations
  
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  12 - 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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  13 - Theoretical study of reduced benzopyran to CO2 by rTiO2-NP
  
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  14 - Density functional theory study of adsorption of acid red 33 Dye on the single-walled BN nanotubes
  
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  15 - Quantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
  
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  16 - Investigation of non-bonded interaction between C10H8 and B12N12 nano ring: NBO and NMR studies
  
• Open Access Article
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  17 - Quantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube
  
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  18 - Carbon and BN nanocones as nano carriers for 5-Fluorouracil, a DFT study
  
• Open Access Article
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  19 - Investigation of fullerene (C60) effects on chemical properties of Metoprolol: A DFT study
  
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  20 - Theoretical study of interaction of 4-amino phenyl-azobenzene with (SWCNTs), A DFT method