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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
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        2 - Interaction of SO2 gas with the pristine and B&O atoms doped AlNNTs: A DFT study
        Mahdi Rezaei Sameti
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        3 - NMR and vibrational spectra of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2- b][1,2,4]triazine-4,8-dione: a joint of experimental and DFT
        M. R. Zardoost N. Nami M. Azimi
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        4 - NMR and Solvent Effect Study on the Active Site of Oxidized Azurin
        K. Shahanipour T. Nejad Salari F. Mollaamin M. Monajjemi
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        5 - Investigation of NMR Shielding Tensors of Para-Sulfonato-calix 141 arene Complexation with some of Alkali metal atoms
        M. Sayadian L. Pishkar F. Mollaamin
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        6 - Ab initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
        K. Zare M. Monajjemi E. Zahedi H. Aghaie
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        7 - 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
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        8 - Thermodynamic study of Ion pairing in Aqueous solution of 〖BaF〗_2 by (_^19)F-NMR
        H. Aghaie A. Aliabadi B. Sohrabi M. Aghaie M. R. Sohrabi
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        9 - NMR and NBO Calculation of Broccoli Calm: Nano Physical Parameter Study
        M. Monajjemi M. Ahmadianarog
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        10 - Ab Initio Quantum Chemical Studies of 15N and 13C NMR Shielding Tensors in Serine and Complexes of Serine- nH2O: Investigation on Strength of the CαH…O Hydrogen bonding in the Amino Acid Residue.
        M. Monajjemi T. Karimkeshteh F. Mollaamin
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        11 - Dielectric Constant and Solvent Effect Investigafion on Listeria monoeytogenes In1B-13- sheet Conformation: an Al. initio-NMR study
        E. Shirkhodaee Tari M. Monajjemi
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        12 - Investigation of Solvent Effect on CUA Codon Mutation: NMR Shielding Study
        S. Irani M. Monajjemi S.M Atyabi M. Sadegizadeh M. Heshmat T. Nejadsattari
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        13 - Efficient one-pot synthesis and characterization of 13-Acetyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo [7.3.1.0^2,7] trideca-2,4,6-triene
        Hojatollah Salehi Mohammad Rabbani Qian-Rong Li Qing-xiang Guo
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        14 - Theoretical study of hydrogen bond effects on Diphenylphosphorylazide
        S. Reihani Z. Azizi M. Khaleghian H. Passdar L. Pishkar R. Ahmadi L. Saedi
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        15 - Drug Delivery study of Tamoxifea with Single Walled Carbon Nanotobes
        K. Shahanipour A.H. Esmailian F. Mollaamin B. Khalili Hadad
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        16 - A Theoretical Study on Dopamine: Geometry, energies and NMR
        Maryam Mehdizadeh Barforushi Karim Zare
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        17 - Modeling Investigation of Dielectric Constant Effect on NMR and IR Properties of C48 as a Single Walled Carbon Nanotube
        S. M. Sadat Choobeh F. Mollaamin
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        18 - An ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms
        M.A Seyed Sajjadi R. Sayadi G. Ghasem KH. Kalateh
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        19 - Investigation of the Molecules Obtained from Marijuana: Computational Study of Spectral, Structural and Docking
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        20 - A theoretical study on methamphetamine: geometry, energies, NMR and NBO
        Jamileh Shakibayifar Karim Zare
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        21 - Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study
        M. Monajjemi A. Eghdami
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        22 - Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
        Leila Pishkar Parisa R. Jamaat Somayeh Makarem
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        23 - Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
        Farideh Keshavarz Rezaei
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        24 - A computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes
        M. Anafcheh F. Naderi M. Ezatvar H. Masoomi
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        25 - Evaluation of Physical Properties of B16N16 and B16N16-X(X=Cu, Cu+, Cu++)
        M. SeyedHosseini M. Monajjemi K . Zare
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        26 - DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
        T. Ardalan M. Monajjemi H. Aghaie P. Ardalan
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        27 - DFT Study of Phenanthrene adsorption on a BN Nano-Ring
        Mehrnoosh Khaleghian Fatemeh Azarakhshi Masoome Sheikhi
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        28 - The Effect of Aluminum, Gallium, Indium- Doping on the Zigzag (5, 0) Boron-Nitride Nanotubes: DFT, NMR, Vibrational, Thermodynamic Parameters and Electrostatic Potential Map with Electrophilicity Studies
        Reza Soleymani
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        29 - Investigation of nuclear magnetic resonance (NMR) and Binding Energies Clonidine Drug-Carbon Nano Tube: A Theoretical Study
        Z. Yousefian
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        30 - Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
        Pouya Karimi
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