Keywords: GAY-LUMO; DFT; Poly bis (thiourea) silver nitrate; FT-IR; Confocal Raman; HOMO-LUMO; Hyperpolarizability;
مقالات ISI GAY-LUMO (ترجمه نشده)
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Keywords: GAY-LUMO; Solar energy materials; Simulation and modelling; HOMO-LUMO; DSSC; Light harvesting efficiency; Density functional theory;
Keywords: GAY-LUMO; Vibrational spectra; HOMO-LUMO; Density functional theory; Natural bond orbital; Solvation; Coumarin dyes;
Keywords: GAY-LUMO; FTIR; FTRaman; NMR; HOMO-LUMO; Crystals;
Keywords: GAY-LUMO; 3,5-Di-tert-butyl-o-benzoquinone; FT-IR spectrum; FT-Raman spectrum; NMR spectrum; DFT; HOMO-LUMO; Molecular electrostatic potentials (MEPs); Thermodynamic properties;
Keywords: GAY-LUMO; Hydrogen bond; DFT; FT-IR; HOMO-LUMO; ESP;
Keywords: GAY-LUMO; Spectroscopic studies; Single crystal XRD; HOMO-LUMO; NBO analysis; Hirshfeld surface;
Keywords: GAY-LUMO; Theophylline; Hydrogen bond; Mulliken charge; HOMO-LUMO; Electron density analysis;
Keywords: GAY-LUMO; Dithiophosphonate; Amidodithiophosphonate; HOMO-LUMO; B3LYP
Keywords: GAY-LUMO; Tedizolid; Identication; Enantiomeric purity; FT-IR; Raman; UV-CD; HOMO-LUMO; MEP
Keywords: GAY-LUMO; Benzoic acid derivatives; Organosilicon compounds; Computational chemistry; Vibrational spectra; Electronic absorption spectra; HOMO-LUMO
Keywords: GAY-LUMO; DFT; HOMO-LUMO; Molecular structure; NBO; Vibrational; IR and Raman spectra
Keywords: GAY-LUMO; PANI LB; CuCl2; B3LYP/6-31G (d); IR spectroscopy; HOMO-LUMO
Photophysical and computational studies on optoelectronically active thiophene substituted 1,3,4-oxadiazole derivatives
Keywords: GAY-LUMO; Dipole moment; Solvatochromic method; Chemical hardness; DFT; HOMO-LUMO;
Structural and vibrational characteristics and vibronic coupling of tetramethyltetraselenafulvalene
Keywords: GAY-LUMO; Molecular conductor; DFT; PEDs; HOMO-LUMO; Vibronic coupling;
Growth, Hirshfeld surfaces, spectral, quantum chemical calculations, photoconductivity and chemical etching analyses of nonlinear optical p-toluidine p-toluenesulfonate single crystal
Keywords: GAY-LUMO; Hirshfeld surfaces; Density of states; Homo-Lumo; Molecular geometry;
Synthesis, spectroscopic, and DFT quantum chemical studies of 3- and 4-pyridylacetonitriles
Keywords: GAY-LUMO; FTIR; FT-Raman; DFT; NLO effect; HOMO-LUMO; MESP; NBO analysis; NMR; UV; Fukui function; Pyridylacetonitriles;
Vibrational spectroscopic (FT-IR, FT-Raman), anti-inflammatory, docking and molecular characteristic studies of Ni(II) complex of 2-aminonicotinaldehyde using theoretical and experimental methods
Keywords: GAY-LUMO; (Ni(II)CANA); DFT calculations; Homo-Lumo; In vivo anti-inflammatory activity; Molecular docking;
Synthesis, electrochemical/photophysical properties and computational investigation of 3,5-dialkyl BODIPY fluorophores
Keywords: GAY-LUMO; BODIPY; Fluorescence quantum yield; HOMO-LUMO; DFT;
DFT computations on: Crystal structure, vibrational studies and optical investigations of a luminescent self-assembled material
Keywords: GAY-LUMO; Semi-organic; DFT; Luminescence; HOMO-LUMO; Mulliken charges;
Molecular structure, Hirshfeld surface analysis, theoretical investigations and nonlinear optical properties of a novel crystalline chalcone derivative: (E)-1-(5-bromothiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one
Keywords: GAY-LUMO; Trigonal planar conformation; Ï-conjugation; Hirshfeld surface; HOMO-LUMO; MEP; NLO properties;
Crystal growth, experimental and theoretical investigations of organic NLO material 4-nitrophthalimide
Keywords: GAY-LUMO; XRD; TGDTA; SHG; Hyperpolarizability; HOMO-LUMO;
Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde
Keywords: GAY-LUMO; 4-MBA; AIM analyses; Hirshfeld surface; HOMO-LUMO; Molecular docking;
Spectral, optical, thermal, Hirshfeld analysis and computational calculations of a new organic proton transfer crystal, 1H-benzo[d][1,2,3]triazol-3-ium-3,5-dinitrobenzoate
Keywords: GAY-LUMO; Spectroscopic studies; Single crystal XRD; HOMO-LUMO; Supramolecular synthon; Hirshfeld surface;
Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol]
Keywords: GAY-LUMO; DFT; HOMO-LUMO; Molecular structure; NBO; Vibrational; IR and Raman spectra;
Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method
Keywords: GAY-LUMO; DFT; FT-IR; FT-Raman; HOMO-LUMO; Anti-depressant; Molecular docking;
Structural characterization and DFT study of a new optical crystal: 2-amino-3-methylpyridinium-3,5-dinitrobenzoate
Keywords: GAY-LUMO; Spectroscopic studies; Single crystal XRD; HOMO-LUMO; Hyperpolarizabiity; Hirshfeld surface;
Investigation of synthesized new vanadium(III) complexes of ditolyldithiophosphate ligands by spectroscopic, cyclic voltammetric, DFT, antimicrobial and cytotoxic studies
Keywords: GAY-LUMO; Vanadium; Dithiophosphate; Phosphorus; Sulfur; Antimicrobial; HOMO-LUMO;
Spectroscopic characterization and photophysical properties of schiff base metal complex
Keywords: GAY-LUMO; Schiff base; Absorption; Fluorescence; HOMO-LUMO;
UV absorbers for cellulosic apparels: A computational and experimental study
Keywords: GAY-LUMO; Solar radiations; Substituents effect; UV absorbers; DFT; HOMO-LUMO; Condensation reaction;
X-ray crystal structure, Hirshfeld surface analysis and DFT study of some cis-5âhydroxyâ2-phosphono-2,5-dihydrofurans
Keywords: GAY-LUMO; Heterocyclic phosphonates; 2-phosphono-2,5-dihydrofurans; Carbohydrate spacers; X-ray diffraction; Hirshfeld surface; DFT study; HOMO-LUMO;
Synthesis, characterization, single crystal X-ray and DFT analysis of disubstituted phosphorodithioates
Keywords: GAY-LUMO; Dithiophosphate; Phosphorus; Sulfur; HOMO-LUMO;
Synthesis, structural, vibrational, electronic, thermal and Fukui analysis of diethyl (hydroxy(4-methoxyphenyl) methyl) phosphonate
Keywords: GAY-LUMO; FTIR; FT-RAMAN; UV-Vis; TGA; HOMO-LUMO; Fukui functions;
Synthesis, spectroscopic characterization, and DFT studies of 1,2,3-triazole-based organosilicon compounds
Keywords: GAY-LUMO; 1,2,3-triazole; Organosilicon; Density functional theory; HOMO-LUMO; NBO analysis; MEP;
Synthesis, characterization, DFT studies of piperazine derivatives and its Ni(II), Cu(II) complexes as antimicrobial agents and glutathione reductase inhibitors
Keywords: GAY-LUMO; Piperazine; Cyclic voltammetry; Glutathione reductase; HOMO-LUMO; MIC;
DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide
Keywords: GAY-LUMO; Density functional theory; HOMO-LUMO; Molecular electrostatic potential; Thiosemicarbazide and Fukui function;
Hydrogen bonded 2-methyl-1H-imidazol-3-ium 3,5-dinitrobenzoate 3,5-dinitrobenzoic acid, a new optical crystal: Evaluation of properties by structural, spectral, quantum chemical calculations, Z-scan and Hirshfeld studies
Keywords: GAY-LUMO; Spectroscopic studies; Single crystal XRD; HOMO-LUMO; Hyperpolarizabiity; Hirshfeld surface;
On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV-Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculati
Keywords: GAY-LUMO; NLO; CPP; HOMO-LUMO; Raman; FTIR; RMN;
Structural elucidation and physicochemical properties of an organic NLO crystal: 4-Nitrotoluene-2-sulphonic acid dihydrate
Keywords: GAY-LUMO; 4-Nitrotoluene-2-sulphonic acid dihydrate; Vibrational analysis; NMR; NLO; NBO analysis; HOMO-LUMO;
4-(Diethylamino) salicylaldehyde based fluorescent Salen ligand with red-shifted emission - A facile synthesis and DFT investigation
Keywords: GAY-LUMO; Salen ligands; Solvatochromism; Aggregation study; HOMO-LUMO; MEP; NBO; DFT; NLO;
Study on structure, vibrational analysis and molecular characteristics of some halogen substituted azido-phenylethanones using FTIR spectra and DFT
Keywords: GAY-LUMO; FTIR; DFT; NLO effect; HOMO-LUMO; NBO analysis; Azido-phenylethanones;
Structural features of 7-methoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)
Keywords: GAY-LUMO; Biginelli condensation; Benzoxadiazocine; Hartree-Fock (HF); Density functional theory (DFT); HOMO-LUMO; Hirshfeld surface;
Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound
Keywords: GAY-LUMO; DFT; FTIR; FT-Raman; NBO; NLO; MEP; HOMO-LUMO; Docking;
Spectral characterization, computed frequencies analysis and electronic structure calculations on (1E)N-hydroxy-3-(1H-imidazol-1-yl)-1-phenylpropan-1-imine: An oxime-bearing precursor to potential antifungal agents
Keywords: GAY-LUMO; Imidazole; FT-IR; FT-Raman; HOMO-LUMO; DFT/B3LYP and HF;
Growth, spectroscopic studies, and third order non-linear optical analysis of an organic dicarboxylic acid based single crystal: Urea Oxalic acid
Keywords: GAY-LUMO; SXRD; SEM; DFT; NLO; HOMO-LUMO; MEPs;
Functionalized zinc(II) dithiocarbamate complexes: Synthesis, spectral and molecular structures of bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,Sâ²)zinc(II) and (2,2â²-bipyridine)bis(N-cyclopropyl-N-4-methoxybenzyldithiocarbamato-S,Sâ²)zinc(II)
Keywords: GAY-LUMO; Zinc complexes; Dithiocarbamate; X-ray diffraction; Computational study; HOMO-LUMO;
The effect of different Ï-bridge configuration on bi-anchored triphenylamine and phenyl modified triphenylamine based dyes for dye sensitized solar cell (DSSC) application: A theoretical approach
Keywords: GAY-LUMO; DSSC; Density functional theory; Time dependant-density functional theory; HOMO-LUMO; LHE;
X-ray crystal structure, Hirshfeld surface analysis, thermal stability and photophysical properties of some symmetrical trans-α,αâ²-bis(diphenylphosphoryl)- and α,αâ²-bis(diphenylphosphorothioyl)cycloalkanones
Keywords: GAY-LUMO; Bisphosphine oxides; Bisphosphine sulfides; X-ray diffraction; Hirshfeld surface; Thermal stability; HOMO-LUMO; Photophysical properties; Optoelectronic materials;
Molecular structure, spectroscopic, dielectric and thermal study, nonlinear optical properties, natural bond orbital, HOMO-LUMO and molecular docking analysis of (C6Cl2O4) (C10H14N2F)2·2H2O
Keywords: GAY-LUMO; Chloranilate; Vibrational spectra; Crystal structure; DFT; HOMO-LUMO;
FePO4 based single chamber air-cathode microbial fuel cell for online monitoring levofloxacin
Keywords: GAY-LUMO; Microbial fuel cell; FePO4 nanoparticles; Levofloxacin sensor; HOMO-LUMO;