List of Articles NBO analysis

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  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
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  2 - 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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  3 - 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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  4 - 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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  5 - NBO Analysis of Structural and Electronic Properties in B30N20
  Rahim Esmkhani Majid Monajjemi
• Open Access Article
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  6 - Nano Theoretical Study of NMR Shielding Tensors on Ginger Plant
  M. Monajjemi M. Sheikhi
• Open Access Article
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  7 - 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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  8 - 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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  9 - 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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  10 - 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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  11 - Electronic Structure and Properties of Anticancer Active Molecule Ansa-titanocene Dichloride
  Reza Ghiasi Mozhdeh Shabani
• Open Access Article
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  12 - Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium
  Reza Ghiasi Nooshin Parseh
• Open Access Article
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  13 - Solvent Effect on the Molecular Structure, Chemical Reactivity and Spectroscopy Properties of Z-Ligustilide: A Main Active Component of Multitude Umbelliferae Medicinal Plants
  Mahmoud Osanloo Reza Ghiasi
• Open Access Article
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  14 - An Iridatropylium Cation: Investigation of Electronic Structure
  Ali Peikari Reza Ghiasi
• Open Access Article
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  15 - investigation of NMR and NQR tensors in the medicinal analogues of Methylphenidate
  Arezoo Tahan Mahya Khojandi
• Open Access Article
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  16 - Solvent Effects on Medicinal Structure and 15N NMR Shielding of Medazepam
  Arezoo Tahan Fatemeh Alimohammadi
  10.22034/jchr.2020.1892885.1102
• Open Access Article
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  17 - The Substituent Effects on Chemical Reactivity and Aromaticity Current of Ritalin Drug
  Arezoo Tahan Mahya Khojandi
  10.22034/jchr.2021.1929266.1303