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[1]
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An experimental and computational analysis on 2,6-diamine-7H-purine ligand with spectroscopic, AIM, NLO and biological activity
Optics & Laser Technology,
2024
DOI:10.1016/j.optlastec.2023.109872
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[2]
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Monohalogenated methyl- and methoxy-benzoic acids: A combined experimental and quantum chemical theoretical study on their structure, vibrational analysis and molecular parameters
Journal of Molecular Structure,
2024
DOI:10.1016/j.molstruc.2023.137078
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[3]
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Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method
Journal of Molecular Structure,
2024
DOI:10.1016/j.molstruc.2023.137216
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[4]
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Experimental Raman, FTIR and UV-Vis Spectra, DFT Studies of Molecular Structures and Conformations, Barrier Heights Against Internal Rotations, Thermodynamic Functions and Bioactivity of Biologically Active Compound - Isorhamnetin
Polycyclic Aromatic Compounds,
2024
DOI:10.1080/10406638.2023.2201460
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[5]
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Experimental Raman, FTIR and UV-Vis Spectra, DFT Studies of Molecular Structures and Conformations, Barrier Heights Against Internal Rotations, Thermodynamic Functions and Bioactivity of Biologically Active Compound - Isorhamnetin
Polycyclic Aromatic Compounds,
2024
DOI:10.1080/10406638.2023.2201460
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[6]
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Ru(II)‐Nitrophenylhydrazine/Chlorophenylhydrazine Complexes: Nanoarchitectonics, Biological Evaluation and In silico Study
European Journal of Inorganic Chemistry,
2024
DOI:10.1002/ejic.202300683
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[7]
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Hirshfeld surface analysis, experimental and theoretical evaluation of a new monohydrated organic salt of 2-amino-4‑hydroxy-6-methylpyrimidine (AHMP) and 4-acetamidobenzoic acid (AMBA) for nonlinear optical applications
Journal of Molecular Structure,
2024
DOI:10.1016/j.molstruc.2024.138713
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[8]
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Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One
Polycyclic Aromatic Compounds,
2024
DOI:10.1080/10406638.2024.2417717
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[9]
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In silico
studies of triazole derivatives as inhibitors for estrogen receptor (ER) mutant L536S and anaplastic lymphoma kinase: DFT/tD-DFT, molecular docking, and MD simulations
Journal of Biomolecular Structure and Dynamics,
2024
DOI:10.1080/07391102.2024.2434688
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[10]
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A New epoxy steroid isolated and characterized from Bufo melanostictus venom with potential IL-6 along with TNF-α inhibition and spectroscopic study for structure and vibrational properties using DFT
Journal of Molecular Structure,
2024
DOI:10.1016/j.molstruc.2024.138081
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[11]
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Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine
Heliyon,
2023
DOI:10.1016/j.heliyon.2023.e22187
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[12]
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Investigation of electronic and optical properties of nano-Ag produced from heterocyclic compounds by green chemistry reactions
International Journal of Secondary Metabolite,
2023
DOI:10.21448/ijsm.1298487
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[13]
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Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study
Chemical Physics Impact,
2023
DOI:10.1016/j.chphi.2023.100280
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[14]
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Experimental Raman, FTIR and UV-Vis Spectra, DFT Studies of Molecular Structures and Conformations, Barrier Heights Against Internal Rotations, Thermodynamic Functions and Bioactivity of Biologically Active Compound - Isorhamnetin
Polycyclic Aromatic Compounds,
2023
DOI:10.1080/10406638.2023.2201460
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[15]
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The Electronic Effects of 3-Methoxycarbonylcoumarin Substituents on Spectral, Antioxidant, and Protein Binding Properties
International Journal of Molecular Sciences,
2023
DOI:10.3390/ijms241411820
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[16]
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Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study
Chemical Physics Impact,
2023
DOI:10.1016/j.chphi.2023.100280
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[17]
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Antioxidant activity of delphinidin and pelargonidin: Theory and practice
Journal of Food Biochemistry,
2022
DOI:10.1111/jfbc.14192
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[18]
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Investigations of Donor–Acceptor Interactions in 1,3,5-Tris-(3-Methoxy & 3-Methyl Carboxy) Phenyl Ethynyl Benzene Derivatives Using Experimental and DFT Study
Polycyclic Aromatic Compounds,
2022
DOI:10.1080/10406638.2021.1924802
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[19]
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Spectral characteristics of 3,5-diaminobenzoic acid in pure and mixed solvents: Experimental and theoretical study
Journal of Molecular Liquids,
2022
DOI:10.1016/j.molliq.2022.120783
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[20]
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Quantum chemical modeling, synthesis, spectroscopic (FT-IR, excited States, UV–Vis) studies, FMO, QTAIM, NBO and NLO analyses of two new azo derivatives
Journal of Molecular Structure,
2021
DOI:10.1016/j.molstruc.2021.130810
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[21]
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Quantum chemical modeling, synthesis, spectroscopic (FT-IR, excited States, UV–Vis) studies, FMO, QTAIM, NBO and NLO analyses of two new azo derivatives
Journal of Molecular Structure,
2021
DOI:10.1016/j.molstruc.2021.130810
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[22]
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Novel report on structural, optical and electrical investigation into brucinium 4-methyl-3-nitrobenzoate 0.5 hydrate single crystal: a promising material for high-power laser, ultrahigh cooling, sensor and detector applications
Journal of Materials Science,
2020
DOI:10.1007/s10853-020-04575-w
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[23]
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Derivatives of pyridine and thiazole hybrid: Synthesis, DFT, biological evaluation via antimicrobial and DNA cleavage activity
Bioorganic Chemistry,
2020
DOI:10.1016/j.bioorg.2019.103476
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[24]
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The examination of molecular structure properties of 4,4′-oxydiphthalonitrile compound: combined spectral and computational analysis approaches
Spectroscopy Letters,
2019
DOI:10.1080/00387010.2018.1544569
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[25]
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Growth and characterization of 4-methyl-3-nitrobenzoic acid (4M3N) single crystal by using vertical transparent Bridgman-Stockbarger method for NLO applications
Physica B: Condensed Matter,
2019
DOI:10.1016/j.physb.2019.03.014
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[26]
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Structure elucidation, biological evaluation and molecular docking studies on a new organic salt: 2-Aminobenzimidazolium 5-nitro-2-hydroxybenzoate
Journal of Molecular Structure,
2019
DOI:10.1016/j.molstruc.2018.09.059
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[27]
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Experimental and theoretical investigations of a proton transfer supramolecular adduct, aminoguanidinium p-nitrophenolate: p-nitrophenol
Journal of Molecular Structure,
2019
DOI:10.1016/j.molstruc.2018.10.003
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[28]
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The theoretical investigation of global reactivity descriptors, NLO behaviours and bioactivity scores of some norbornadiene derivatives
Sakarya University Journal of Science,
2018
DOI:10.16984/saufenbilder.359837
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[29]
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The theoretical investigation of global reactivity descriptors, NLO behaviours and bioactivity scores of some norbornadiene derivatives
Sakarya University Journal of Science,
2018
DOI:10.16984/saufenbilder.359837
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[30]
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Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative
PLOS ONE,
2017
DOI:10.1371/journal.pone.0175859
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[31]
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Aldol türevi izoforan yapılarının sentezi, spektral karakterizasyonu, teorik analizi ve antioksidan aktiviteleri
Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi,
2017
DOI:10.25092/baunfbed.363772
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[32]
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Isoxazole derivatives of alpha-pinene isomers: Synthesis, crystal structure, spectroscopic characterization (FT-IR/NMR/GC–MS) and DFT studies
Journal of Molecular Structure,
2016
DOI:10.1016/j.molstruc.2015.11.079
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[33]
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Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methanobenzo[d]isoxazole
Journal of Molecular Structure,
2016
DOI:10.1016/j.molstruc.2016.05.081
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[34]
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Structural, optical, thermal and mechanical characterization of an organic nonlinear optical material: 4-methyl-3-nitrobenzoic acid single crystal
Journal of Physics and Chemistry of Solids,
2016
DOI:10.1016/j.jpcs.2016.07.024
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[35]
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Experimental and theoretical study of 3-methyl-4- nitrobenzoic acid using DFT and IVP methods
Journal of Physics: Conference Series,
2016
DOI:10.1088/1742-6596/759/1/012057
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