List of Articles NBO

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  1 - Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations
  neda ahmadinejad arezoo tahan Mostafa Talebi Tari1
• Open Access Article
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  2 - 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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  3 - 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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  4 - 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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  5 - The effects of isomerism and side chain mutation on binding energy and NMR/NQR tensors of L-methionylasparagine and L-asparagylmethionine
  Arezoo Tahan
• Open Access Article
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  6 - 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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  7 - 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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  8 - The Interaction between Dopamine and Carbon Nanotube: A DFT and NBO Approach
  M. Hesabi
• Open Access Article
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  9 - NBO Analysis of Structural and Electronic Properties in B30N20
  Rahim Esmkhani Majid Monajjemi
• Open Access Article
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  10 - 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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  11 - An ab initio quantum chemical investigation of TOMS nmr SHIELDING TENSORS IN Adenine-thymine, Adenine-uracil, Guanine-Cytosine & uracil-quartet: comparison between theoretical and experimental results
  H. Aghaie M. Monajjemi Gh. Ghassemi M. Kia
• Open Access Article
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  12 - NMR and NBO Calculation of Broccoli Calm: Nano Physical Parameter Study
  M. Monajjemi M. Ahmadianarog
• Open Access Article
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  13 - 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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  14 - Nano Theoretical Study of NMR Shielding Tensors on Ginger Plant
  M. Monajjemi M. Sheikhi
• Open Access Article
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  15 - 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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  16 - A theoretical study on methamphetamine: geometry, energies, NMR and NBO
  Jamileh Shakibayifar Karim Zare
• Open Access Article
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  17 - 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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  18 - 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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  19 - Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
  F. R. Nikmaram Jamshid Najafpour
• Open Access Article
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  20 - DFT Study of Phenanthrene adsorption on a BN Nano-Ring
  Mehrnoosh Khaleghian Fatemeh Azarakhshi Masoome Sheikhi
• Open Access Article
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  21 - 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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  22 - Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties
  Nasrin Zeighami Asadollah Boshra Ahmad Reza Oliaey
• Open Access Article
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  23 - 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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  24 - 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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  25 - 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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  26 - Theoretical thermodynamic study of CO and O2 Adsorption on Au14 Nano Cluster
  Somayyeh Ghasemlou H. Aghaie