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    • 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
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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
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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
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        5 - NBO Analysis of Structural and Electronic Properties in B30N20
        Rahim Esmkhani Majid Monajjemi
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        6 - Nano Theoretical Study of NMR Shielding Tensors on Ginger Plant
        M. Monajjemi M. Sheikhi
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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
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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
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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
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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
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