مقالات ISI (ترجمه نشده)
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Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-(4-hydroxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide
Keywords: DFT; FTIR; FT-Raman; Imidazole; MEP; Molecular docking
Spectral investigations, DFT computations and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Keywords: DFT; FT-IR; FT-Raman; Azatricyclo; Molecular docking
Vibrational spectra and electronic structure of 3-((1H-pyrrol-1-yl) methyl) naphthalen-2-ol – A computational insight on antioxidant active Mannich base
Keywords: 3-((1H-pyrrol-1-yl) methyl) naphthalen-2-ol (IFTN); Mannich base; FT-IR; FT-Raman; Nuclear Magnetic Resonance (NMR); Electronic structure
Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO–LUMO of midodrine by using density functional methods
Keywords: FTIR; FT-Raman; DFT; NCA; NBO
Comprehensive quantum chemical and spectroscopic (FTIR, FT-Raman, 1H, 13C NMR) investigations of (1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane
Keywords: FTIR; FT-Raman; NMR; (1,2-Epoxyethyl)benzene; (1,2-Epoxy-2-phenyl)propane
FTIR, FT-Raman, UV–Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers
Keywords: Allantoin; VSCF; CC-VSCF; PT2; FTIR; FT-Raman
Electronic structure, vibrational spectral and intervening orbital interactions studies of NLO material: Guanidinium 4-nitrobenzoate
Keywords: Guanidinium 4-nitrobenzoate; NLO; NBO; FT-IR; FT-Raman; Soft molecule
Molecular structure, spectral investigation (1H NMR, 13C NMR, UV–Visible, FT-IR, FT-Raman), NBO, intramolecular hydrogen bonding, chemical reactivity and first hyperpolarizability analysis of formononetin [7-hydroxy-3(4-methoxyphenyl)chromone]: A quantum
Keywords: Formononetin; FT-IR; FT-Raman; Hydrogen bonding; UV–Vis spectra; Reactivity descriptors
Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods
Keywords: FT-IR; FT-Raman; NBO analysis; NLO; HOMO–LUMO
Synthesis, characterization, in vitro anti-proliferative and hemolytic activity of hydroxyapatite
Keywords: Biocompatibility; TEM; FT-Raman; Hemolytic activity
Molecular spectrum of lanthanide complexes with 2,3-dichlorobenzoic acid and 2,2-bipyridine
Keywords: Lanthanide complexes; FT-IR; FT-Raman; Vibrational assignment; Second derivative
Effect of l-aspartic acid on the growth, structure and spectral studies of Zinc (tris) Thiourea Sulphate (ZTS) single crystals
Keywords: Solution growth; Nonlinear optical materials; Amino acid doped ZTS; FTIR; FT-Raman
Surface-enhanced Raman scattering and DFT investigation of 1,5-diphenylcarbazide and its metal complexes with Ca(II), Mn(II), Fe(III) and Cu(II)
Keywords: 1,5-Diphenylcarbazide (DPC); DPC–metal complexes; FTIR/ATR; FT-Raman; SERS
Amnesic shellfish poisoning biotoxin detection in seawater using pure or amino-functionalized Ag nanoparticles and SERS
Keywords: Domoic acid; ASP biotoxin; Seawater; FT-Raman; SERS; Amino-functionalized nanoparticles
Vibrational spectra, NBO analysis, HOMO–LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations
Keywords: Triazine; FTIR; FT-Raman; MEP; Hyperpolarizability
FT-Raman, FT-infrared and NIR spectroscopic characterization of oxygen-delignified kraft pulp treated with hydrogen peroxide under acidic and alkaline conditions
Keywords: FT-Raman; FTIR and NIR spectroscopy; Hydrogen peroxide; Cellulose; Bleaching;
Quantum chemical computations, vibrational spectroscopic studies, NLO and NBO/NLMO analysis of o-chlorobenzohydrazide
Keywords: o-Chlorobenzohydrazide; FT-IR; FT-Raman; NMR; NBO; NLMO
Spectroscopic (FT-IR, FT-Raman, 1H, 13C NMR, UV/VIS), thermogravimetric and antimicrobial studies of Ca(II), Mn(II), Cu(II), Zn(II) and Cd(II) complexes of ferulic acid
Keywords: Metal 4-hydroxy-3-methoxycinnamates; FT-IR; FT-Raman; 13C and 1H NMR; Antimicrobiological activity
Molecular geometry, conformational, vibrational spectroscopic, molecular orbital and Mulliken charge analysis of 2-acetoxybenzoic acid
Keywords: 2-Acetoxybenzoic acid; FTIR; FT-Raman; ESP; HF; DFT
Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
Keywords: FT-IR; FT-RAMAN; HOMO-LUMO; NLMO; Density of states; Crystallography;
Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations
Keywords: FT-IR; FT-Raman; Cinnamic; Hyperpolarizability
Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method
Keywords: FT-IR; FT-Raman; NBO; HOMO; LUMO; DFT
Experimental and theoretical spectroscopic analysis, HOMO–LUMO, and NBO studies of cyanuric chloride
Keywords: Cyanuric chloride; FTIR; FT-Raman; NBO
DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol
Keywords: AMPD; FTIR; FT-Raman; NMR; Hyperpolarizability
Spectroscopic properties, NLO, HOMO-LUMO and NBO of maltol
Keywords: Maltol; DFT; FTIR; FT-Raman; Vibrational spectroscopy; HOMO and LUMO;
FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: A interpretation by a DFT study
Keywords: 2,4-Dichlorobenzonitrile; Dichlorobenzonitrile; Scaling wavenumbers; FT-Raman
Acid–base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine
Keywords: Piperazine; DFT; PED; FT-IR; FT-Raman
Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods
Keywords: FT-IR; FT-Raman; DFT; Anthraquinone; Hyperpolarizability;
FT-Raman study of deferoxamine and deferiprone exhibits potent amelioration of structural changes in the liver tissues of mice due to aluminum exposure
Keywords: Aluminum; Liver; DFO and DFP; FT-Raman; ICP-OES;
Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO-LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations
Keywords: 5-Nitroindan; Density functional theory; FTIR; FT-Raman; NMR chemical shifts; HOMO and LUMO;
Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods
Keywords: FT-IR; FT-Raman; TED; NBO; Furan; Hydrazone
Molecular structure and vibrational spectroscopic investigation of melamine using DFT theory calculations
Keywords: Melamine; FT-Raman; FT-IR; DFT; HOMO–LUMO; NBO
Molecular structure, vibrational spectra and 13C and 1H NMR spectral analysis of 1-methylnaphthalene by ab initio HF and DFT methods
Keywords: FT-IR; FT-Raman; NMR; DFT; 1-Methylnaphthalene (1MN)
Molecular structure and vibrational analysis on (E)-1-(3-methyl-2,6-diphenyl piperidin-4-ylidene) semicarbazide
Keywords: FT-IR; FT-Raman; TED; NBO; HOMO-LUMO; EMDPS;
Synthesis and structural characterization of (E)-Nâ²-((Pyridin-2-yl)methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DFT methods
Keywords: FT-IR; FT-Raman; TED; NBO; MEP;
Theoretical investigations on the molecular structure, vibrational spectral, HOMO–LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol
Keywords: FT-IR; FT-Raman; Thioxanthene; Hyperpolarizability; MEP
Vibrational spectra of 3,5-diamino-6-chloro-N-(diaminomethylene) pyrazine-2-carboxamide: Combined experimental and theoretical studies
Keywords: FTIR; FT-Raman; DFT; NBO; PED
Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid
Keywords: FTIR; FT-Raman; Quinoline; PED; MEP
Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone
Keywords: Phenothiazine; DFT; FT-IR; FT-Raman; Hyperpolarizability; MEP
Vibrational spectroscopic (FT-IR, FT-Raman, SERS) and quantum chemical calculations of 3-(10,10-dimethyl-anthracen-9-ylidene)-N,N,N-trimethylpropanaminiium chloride (Melitracenium chloride)
Keywords: Melitracenium; SERS; FT-IR; FT-Raman; PED
Vibrational spectroscopic studies (FT-IR, FT-Raman, SERS) and quantum chemical calculations on cyclobenzaprinium salicylate
Keywords: FT-IR; FT-Raman; SERS; Salicylate; DFT; PED
Synthesis, FTIR and FT-Raman spectral analysis and structure–activity relations of N-(4-bromophenyl)-2,2-dichloroacetamide by DFT studies
Keywords: FTIR; FT-Raman; N-(4-bromophenyl)-2,2-dichloroacetamide; DFT; Fukui functions
Spectroscopic and density functional theory studies of trans-3-(trans-4-imidazolyl)acrylic acid
Keywords: FTIR; FT-Raman; trans-3-(trans-4-imidazolyl)acrylic acid; NMR; DFT
Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations
Keywords: X-ray diffraction; FT-IR; FT-Raman; DFT; HOMO–LUMO
Vibrational spectroscopic and computational study of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.02,6] dec-8-ene-3,5-dione
Keywords: FT-IR; FT-Raman; Azatricyclo; Hyperpolarizability; PED
Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
Keywords: Pyrimidine; Cyclopropyl; Methoxy; FTIR; FT-Raman
Spectroscopic (FT-IR, FT-Raman, NMR and UV–Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid
Keywords: Quantum chemical calculation; Salicylic acid; FTIR; FT-Raman