Keywords: بیش از حد پراکندگی; AC; alternating current or asymptotically correct; ADF; Amsterdam density functional; AM1; Austin model 1 semi-empirical method; au; atomic units; BBO; β-barium borate; CC; coupled-cluster; CHF; coupled Hartree-Fock; CI; configuration interaction; CNDO
مقالات ISI بیش از حد پراکندگی (ترجمه نشده)
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Keywords: بیش از حد پراکندگی; Structure; Dipole moment; Polarizabilities; Hyperpolarizabilities
Keywords: بیش از حد پراکندگی; Density functional theory; Exchange-correlation functional; Exchange potential asymptotic behavior; Polarizabilities; Hyperpolarizabilities; Molecular dynamics;
Experimental and theoretical studies on new 7-(3,6-di-tert-butyl-9H-carbazol-9-yl)-10-alkyl-10H-phenothiazine-3-carbaldehydes
Keywords: بیش از حد پراکندگی; Carbazole; Phenothiazine; GIAO; Polarizabilities; Hyperpolarizabilities;
Molecular structure and charge transfer contributions to nonlinear optical property of 2-Methyl-4-nitroaniline: A DFT study
Keywords: بیش از حد پراکندگی; Charge transfer contribution; DFT; Polarizability; Hyperpolarizabilities; NBO; HOMO-LUMO energy
Second hyperpolarizabilities of the lithium salt of pyridazine Li-H3C4N2 and lithium salt electride Li-H3C4N2â¯Na2
Keywords: بیش از حد پراکندگی; Electrides; Hyperpolarizabilities; Vibrational corrections;
The spectroscopic and the QTAIM properties of pyridine and phenanthroline derivatives using experimental and computational methods
Keywords: بیش از حد پراکندگی; UV; IR; NLO properties; Hyperpolarizabilities; NMR shift; Ramsey terms
Group 8 metal alkynyl complexes for nonlinear optics
Keywords: بیش از حد پراکندگی; Acetylide complexes; Alkynyl complexes; Nonlinear optics; Hyperpolarizabilities; Quadratic nonlinearities; Cubic nonlinearities
Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes
Keywords: بیش از حد پراکندگی; Non-linear optical properties; Spectroscopic properties; Hyperpolarizabilities; Magnetizability; Ru(II); Anticancer;
Vibrational spectra and static vibrational contribution to first hyperpolarizability of naphthopyrans—A combined experimental and DFT study
Keywords: بیش از حد پراکندگی; FT-IR spectrum; Raman spectrum; Molecular geometry; Hyperpolarizabilities; Normal co-ordinate analysis; Naphthopyran
Dipole (hyper)polarizabilities of fluorinated benzenes: An ab initio investigation
Keywords: بیش از حد پراکندگی; Fluorobenzenes; Dipole moments; Polarizabilities; Hyperpolarizabilities; Ab initio calculations
Torsional potential and nonlinear optical properties of phenyldiazines and phenyltetrazines
Keywords: بیش از حد پراکندگی; Phenyldiazines; Phenyltetrazines; Torsional potential; Polarizabilities; Hyperpolarizabilities;
Synthesis, characteristic and theoretical investigation of the structure, electronic properties and second-order nonlinearity of salicylaldehyde Schiff base and their derivatives
Keywords: بیش از حد پراکندگی; Density functional theory; Hyperpolarizabilities; Nonlinear optics; Salen-type Schiff-base
Syntheses and NLO properties of metal alkynyl dendrimers
Keywords: بیش از حد پراکندگی; BBO, β-barium borate; KTP, potassium titanyl phosphate; MRI, magnetic resonance imaging; NLO, nonlinear optical; OPL, optical power limiting; TPA, two-photon absorptionOrganometallic; Dendrimer; Nonlinear Optics; Hyperpolarizabilities; Alkynyl complexes
Synthesis and non-linear optical properties of some novel nickel derivatives
Keywords: بیش از حد پراکندگی; Non-linear optical properties; Nickel derivatives; Z-scan technique; Third-order susceptibility Ï(3); Hyperpolarizabilities; GRINDOL; DFT;
Hyperpolarizabilities of some model hydrogen-bonded complexes: PM3 and ab initio studies
Keywords: بیش از حد پراکندگی; NLO; Hyperpolarizabilities; Hydrogen bond; Ab initio; PM3
Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride
Keywords: بیش از حد پراکندگی; Nonlinear optics; Time-dependent Hartree-Fock (TDHF) method; Finite Field (FF) method; Polarizabilities; Hyperpolarizabilities; Hydrogen bond;
DFT studies on nonlinear optical properties of neutral nest-shaped heterothiometallic [MOS3Py5Cu3X] (M = Mo, W; X = F, Cl, Br, I) clusters
Keywords: بیش از حد پراکندگی; Density functional theory; Hyperpolarizabilities; Nonlinear optics; Neutral nest-shaped heterothiometallic clusters
Hyperpolarizabilities of hydrogen-bonded complexes of phenol derivatives with ammonia: PM3 and ab initio studies
Keywords: بیش از حد پراکندگی; NLO; Hyperpolarizabilities; Hydrogen bond; Ab initio; PM3
Quantum chemical study on the electronic structure and second-order nonlinear optical properties of salen-type Schiff bases
Keywords: بیش از حد پراکندگی; Time-dependent density functional theory; Ab initio quadratic response function; Semi-empirical calculations; ZINDO; Electronic excitation energies; Hyperpolarizabilities; Nonlinear optics; Schiff bases
Three-coupled-oscillator model for nonlinear optical response of chiral molecules with tripod-like structure
Keywords: بیش از حد پراکندگی; Molecular chirality; Hyperpolarizabilities; Three-coupled-oscillator model; Tripod-like molecular structure; Second-order optical nonlinearity;