List of Articles Natural Bond Orbital

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  1 - NMR and NBO Calculation of Broccoli Calm: Nano Physical Parameter Study
  M. Monajjemi M. Ahmadianarog
• Open Access Article
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  2 - Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)
  Mehdi Nabati
• Open Access Article
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  3 - Electrochemical and Quantum Chemical Study of Vanillin as a Green Corrosion Inhibitor for AA6061 in NaCl Solution
  M. Shahidi R. Mansouri M.J. Bahrami S.M.A. Hosseini
• Open Access Article
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  4 - Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3
  R. Ghiasi E. Ebrahimi Mokaram
• Open Access Article
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  5 - A Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes
  Fatemeh Azarakhshi Nazanin Farhadyar Mehrnoosh Khaleghian
• Open Access Article
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  6 - Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study
  Zainab Moosavi-Tekyeh
• Open Access Article
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  7 - Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives
  Mansoureh Zahedi-Tabrizi Maryam Bargi
• Open Access Article
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  8 - A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12)
  Mohammad Reza Jalali Sarvestani
• Open Access Article
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  9 - Theoretical study of HCX (NH2) (X= O, S, and Se) analogs in the gas phase: Electronic Structure, Natural Bond Orbital (NBO) & Natural Resonance Theory (NRT)
  golrokh Mahmoudzadeh ghazal kouchakzadeh
• Open Access Article
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  10 - A Computational Study on 3-Picrylamino-1,2,4-triazole Adsorption on the Surface of Carbon Nanocone
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
• Open Access Article
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  11 - A Computational Study on Lomustine Adsorption on the Surface of Graphene Quantum Dots
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
• Open Access Article
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  12 - A Computational Study on Melphalan Adsorption on the Surface of Graphene Quantum Dots
  Mohammad Reza Jalali Sarvestani Roya Ahmadi
• Open Access Article
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  13 - Structural and electronical studies of asymmetric tetradentate Schiff base ligands and their Ni(II) and Cu(II) complexes using density functional theory
  Nooshin  Keshtkar Alison Zamanpour Sheida Esmaielzadeh