Keywords: DFT; Poly bis (thiourea) silver nitrate; FT-IR; Confocal Raman; HOMO-LUMO; Hyperpolarizability;
مقالات ISI (ترجمه نشده)
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Keywords: Electronic structure; DFT; Hyperpolarizability; Electric properties; Thermodynamical properties;
Keywords: kinetic studies; Polarizability; Hyperpolarizability; DFT calculations;
Keywords: Hyperpolarizability; Finite field methods; Richardson extrapolation; Error reduction; Quantitative structure property relationships;
Keywords: Rhenium complex; Iminopyridine; Nonlinear susceptibility; Hyperpolarizability; Nonlinear absorption; Nonlinear refraction;
Keywords: Sumanene; Diffuse excess electron; Hyperpolarizability; DFT calculations;
Keywords: Organic salt; DFT; Vibrational spectroscopy; Hyperpolarizability; Second harmonic generation;
Keywords: Single crystal XRD; Hirshfeld surfaces; Hyperpolarizability; NBO analysis;
Keywords: NBO; Z-scan; Hyperpolarizability; Cubic nonlinearity; Vibrational spectra;
Keywords: Push–pull chromophore; Hyperpolarizability; Synthesis; NLO; Inverted solvatochromic behavior; DFT calculations
Keywords: Ytterbium bis phthalocyanine; Nonlinear optics; Hyperpolarizability; Third-order imaginary susceptibility
Keywords: Azo-compound; Iminopyridine; Hyperpolarizability; Nonlinear optical properties;
Keywords: Merocyanine dyes; Hyperpolarizability; Hyper-Rayleigh scattering; Nonlinear optics; Intramolecular charge transfer
Keywords: B12N12; B16N16; Li complexation; DFT calculation; TD-DFT; Hyperpolarizability;
Keywords: Adenosine; Hyperpolarizability; Vibrational analysis; FT-IR; FT-Raman
Keywords: 2D; two-dimensional; 3D; three-dimensional; [ACnIm][N(CN)2]; 1-allyl-3-alkylimidazolium dicyanamide; β; hyperpolarizability; BBI; benzobis(imidazolium); [BBIm][Br]; 1,3-dibutylimidazolium bromide; [BH4]; tetrahydroborate; [BH2(CN)2]; dicyanoborate; [BH3C
Keywords: Intramolecular charge transfer; Protonation; Time dependent density functional theory; Polarisable continuum model; Hyperpolarizability;
Keywords: Ammonia borane; Vibrational spectrum; Electronic absorption spectrum; Hyperpolarizability;
Keywords: Single crystal X-ray diffraction; Nonlinear optical material; Hyperpolarizability; DFT; B3LYP; HOMO–LUMO
Keywords: Nonlinear optical absorption; Alkynyl indium phthalocyanine; Hyperpolarizability; Third order susceptibility; Reverse saturable absorption;
Keywords: Crystal growth; Hyperpolarizability; FT-IR; Organic picrate; HOMO–LUMO
Keywords: DFT; Quinoline; Hyperpolarizability; NBO; FT-IR; FT-Raman
Keywords: DFT; Sulfanyl; Pyrimidine; Molecular docking; Hyperpolarizability
Keywords: Organic compound; Chemical synthesis; Hyperpolarizability; Optical properties; Nuclear magnetic resonance
Keywords: Metal complex; Zinc porphyrin; Nonlinear optical property; Hyperpolarizability; Density functional theory; Finite field method;
Keywords: Bisphthalocyanines; Photophysico-chemical; Nonlinear absorption; Quantum yields; Third order optical susceptibility; Hyperpolarizability
Keywords: Cyclohexenones; Fluorescence; Polarizability; Hyperpolarizability; TD-DFT; NLO
Keywords: Zwitterionic chromophores; Hyperpolarizability; Solvatochromism; Nonlinear optical; Electro-optic; Fluorescence
Keywords: Losartan; FT-IR; UV–Visible; Hyperpolarizability; NBO
Keywords: Density functional theory; Brucine; Strychnine; Molecular electrostatic potential; Hyperpolarizability;
Keywords: Asymmetrical azine; p-isobutyl acetophenone; Charge density; Atoms in molecules; Hyperpolarizability; NLO;
Keywords: NCA; DFT; Hyperpolarizability; Vibrational spectra and THz spectra;
Tuning of optical properties of p-phenyl ethenyl-E-furans: A Solvatochromism and Density functional theory
Keywords: Absorption; Fluorescence; Dipole moment; Transition dipole moment; Oscillator strength; Polarizability; Hyperpolarizability; Density functional theory;
Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: Towards new NLO materials
Keywords: 4-Nitroaniline; NBO analysis; Polarizability; Hyperpolarizability; Nonlinear optical properties; DFT;
Crystal growth, experimental and theoretical investigations of organic NLO material 4-nitrophthalimide
Keywords: XRD; TGDTA; SHG; Hyperpolarizability; HOMO-LUMO;
Nonlinear optical and G-Quadruplex DNA stabilization properties of novel mixed ligand copper(II) complexes and coordination polymers: Synthesis, structural characterization and computational studies
Keywords: Copper(II) complexes; Nonlinear optical property; Hyperpolarizability; Docking; DFT; Quadruplex DNA;
Theoretical and experimental approach to the investigation of hyperpolarizability and charge transfer characteristics of NLO active 2â²,3,4,4â²,5-pentamethoxy chalcone with silver atoms adsorbed
Keywords: DFT; Silver adsorption; SERS; NLO; Hyperpolarizability;
Synthesis, DFT study and photoelectrical characterizations of the novel 4-methoxyfuro[3`,2`:6,7]chromeno[2,3-e]benzo[b][1,4]diazepin-5(12H)-one
Keywords: Annulated visnagin; FT-IR spectrum; TD-DFT theoretical investigation; Polarizability; Hyperpolarizability; Phototransient properties;
NLO properties of ester containing fluorescent carbazole based styryl dyes - Consolidated spectroscopic and DFT approach
Keywords: Carbazole; Two photon absorption cross-section (Ï2PA); CAM-B3LYP; BHandHLYP; Bond length alternation (BLA); Bond order alternation (BOA); Hyperpolarizability; Mulliken-Hush charge transfer;
Computational study on non-linear optical property of Wittig based Schiff-Base ligands (both Z & E isomers) & Copper(II) complex
Keywords: Nonlinear optical property; Hyperpolarizability; DFT & TD-DFT; Wittig based Schiff-base ligands; Copper(II) complex;
A quantum chemical investigation of the influence of solvent polarity on the structural, electronic, spectroscopic properties and hyperpolarizability in Molybdenum Silylidyne complex CpMo(CO)2(SiPh)
Keywords: Silylidyne complex; Solvent effect; 13C and 29Si NMR chemical shifts; Kirkwood-Bauer-Magat equation (KBM); Hyperpolarizability;
Influence of intramolecular hydrogen bonding interaction on the molecular properties of N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid: A theoretical and experimental study
Keywords: Organic crystals; Intramolecular hydrogen bonding; Emission; Electrostatic potential; CHELPG atomic charges; Hyperpolarizability;
Tailoring C24S12 and C16S8 sulflowers with lithium atom for the remarkable first hyperpolarizability
Keywords: C24S12; C16S8; DFT calculation; TD-DFT; Hyperpolarizability;
Theoretical and experimental study of electron-deficient core substitution effect of diketopyrrolopyrrole derivatives on optoelectrical and charge transport properties
Keywords: Diketopyrrolopyrrole; Polarizability; Hyperpolarizability; Charge transport properties; DFT;
Experimental and quantum chemical studies of a new organic proton transfer compound, 1H-imidazole-3-ium-3-hydroxy-2,4,6-trinitrophenolate
Keywords: Proton transfer; Hydrogen bonding; Hyperpolarizability; Optical materials;
Hydrogen bonding interactions on 1H-1,2,3-triazole based crystals: Featuring experimental and theoretical analysis
Keywords: Organic compounds; Hydrogen bonding; Optimization; NBO analysis; CHELPG atomic charges; Hyperpolarizability;
Growth, structural, optical, mechanical and quantum chemical analysis of unidirectional grown bis(guanidinium) 5-sulfosalicylate (BGSSA) single crystal
Keywords: X -ray diffraction; Optical bandgap; DFT; Hyperpolarizability; Frontier molecular orbital; MEP;
Spectroscopic and DFT approach for structure property relationship of red emitting rhodamine analogues: A study of linear and nonlinear optical properties
Keywords: DFT; Hyperpolarizability; Global hybrid; Range separated hybrid; Rhodamine analogues;
Dicationic and monocationic benzobisthiazolium salts as potential NLO chromophores
Keywords: Benzobisthiazolium salts; Absorption and emission spectra; Hyperpolarizability; DFT calculations; Laser fluorescence imaging;
Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods
Keywords: Picolinic and isonicotinic acids; Monomer and dimer; DFT; Vibrational analysis; NMR; UV-Visible; Hyperpolarizability;