Keywords: اولین نفوذپذیری; Nonlinear optical; Chalcones; Coumarin; First hyperpolarizability; Second hyperpolarizability;
مقالات ISI اولین نفوذپذیری (ترجمه نشده)
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Keywords: اولین نفوذپذیری; Nonlinear optical chromophores; First hyperpolarizability; Rotational isomerism; Boltzmann averaging;
Keywords: اولین نفوذپذیری; Quantum chemistry; First hyperpolarizability; Transition energy;
Keywords: اولین نفوذپذیری; Indolizine chromophores; Nonlinear optics; Quantum chemical calculations; DFT; First hyperpolarizability;
Keywords: اولین نفوذپذیری; Chromophores with 3,7-divinylquinoxalin-2-one Ï-bridge; Nonlinear optics; Quantum chemical calculations; DFT; First hyperpolarizability;
Keywords: اولین نفوذپذیری; First hyperpolarizability; Hemicyanine; Absorption spectra; Molecular frontier orbitals; Quantum chemistry calculation;
Keywords: اولین نفوذپذیری; Through-space; Structure-property relationships; Li atom; First hyperpolarizability; Crucial transition direction; π–π interaction
Keywords: اولین نفوذپذیری; Charge transitions; First hyperpolarizability; Hydrogen-bond; Nonlinear optical; Transparency-efficiency
Keywords: اولین نفوذپذیری; Electronic structure; DFT; frequency dependent; Li-doped nanomaterial; First hyperpolarizability;
Keywords: اولین نفوذپذیری; Dipyrromethane; Aroylhydrazone derivative; NBO; Hydrogen-bonding; QTAIM; First hyperpolarizability
Keywords: اولین نفوذپذیری; 2,3,4,5,6-Pentafluorophenylacetic acid; Vibrational spectra; DFT calculations; First hyperpolarizability; HOMO and LUMO
Keywords: اولین نفوذپذیری; l-leucine l-leucinium picrate; Vibrational spectroscopy; DFT; NBO; First hyperpolarizability;
Keywords: اولین نفوذپذیری; Dipyrromethane; TD-DFT; NBO analysis; Hydrogen-bonding; QTAIM analysis; First hyperpolarizability;
Linear, non-linear optical properties and reorganization energies of D- Ï-A star-shaped triazine derivatives: A DFT study
Keywords: اولین نفوذپذیری; Donor/acceptor; Charge delocalization; First hyperpolarizability; Organic push-pull molecules; Reorganization energy;
Structural, electrical and optical properties of Lin@C20 (n = 1-6) nanoclusters
Keywords: اولین نفوذپذیری; HOMO-LUMO gap; Lin@C20 (n = 1-6) nanostructure; NLO properties; First hyperpolarizability;
Effect of (super) alkali doping and boron substitution on the nonlinear optical property of biphenalenyl diradical Ï dimer: A theoretical study
Keywords: اولین نفوذپذیری; Doped biphenalenyl diradical Ï dimer; Superalkali; First hyperpolarizability;
Dynamic first hyperpolarizability of trans- and cis-isomers of azobenzene chromophore DO3 calculated at DFT and MP2 levels
Keywords: اولین نفوذپذیری; Azochromophore; First hyperpolarizability; Dynamic characteristics; Density functional theory; MP2; Solvent effect;
Crystal structure, vibrational spectra, optical and DFT studies of poly[bis(L-methionine)-κS:O cadmium (II) di-μ-thiocyanato- κ2N:S; κ2S:N]
Keywords: اولین نفوذپذیری; Crystal structure; Vibrational spectroscopy; DFT; FT-IR; Raman; UV-VIS; First hyperpolarizability;
Improving the first hyperpolarizability of anthracene through interaction with HX molecules (XF, Cl, Br): A theoretical study
Keywords: اولین نفوذپذیری; First hyperpolarizability; Optical activity; Molecular electrostatic potential; Anthracene; Hydrogen-Ï interaction;
The important role of superalkalis on the static first hyperpolarizabilities of new electrides: Theoretical investigation on superalkali-doped hexamethylenetetramine (HMT)
Keywords: اولین نفوذپذیری; Hexamethylenetetramine; Superalkali;Electrides; Nonlinear optics; First hyperpolarizability;
How the alkali metal atoms affect electronic structure and the nonlinear optical properties of C24N24 nanocage
Keywords: اولین نفوذپذیری; Nanocage; Electronic structures; Absorption spectra; First hyperpolarizability;
NLO response of derivatives of benzene, stilbene and diphenylacetylene: MP2 and DFT calculations
Keywords: اولین نفوذپذیری; First hyperpolarizability; DFT; TD-DFT; Push-pull molecules; NBO; Charge transfer;
Study of molecular structure, chemical reactivity and first hyperpolarizability of a newly synthesized N-(4-oxo-2-phenylquinazolin-3(4H)-yl)-1H-indole-2-carboxamide using spectral analysis
Keywords: اولین نفوذپذیری; Quinazolinone; MESP; NLO analysis; Chemical reactivity; First hyperpolarizability;
Experimental and density functional theory (DFT): A dual approach to probe the key properties of creatininium l-tartrate monohydrate single crystal for nonlinear optical applications
Keywords: اولین نفوذپذیری; L-tartaric acid; NLO material; Optical properties; Laser damage threshold; HOMO-LUMO; First hyperpolarizability;
Influence of transition metal atoms doping on structural, electronic and nonlinear optical properties of Mg12O12 nanoclusters: A DFT study
Keywords: اولین نفوذپذیری; Mg12O12; NLO; Doping; DFT calculation; First hyperpolarizability; Transition metal
Spectroscopic and theoretical study of the charge transfer interaction effect on the vibrational modes and nonlinear optical properties in l-asparaginium nitrate crystal
Keywords: اولین نفوذپذیری; l-asparaginium nitrate; Charge transfer interaction; DFT; First hyperpolarizability; Vibrational spectra
Theoretical investigation of structure diversity and electronic properties in the series isomeric [26]hexaphyrin (1.1.1.1.1.1) and [28]hexaphyrin (1.1.1.1.1.1)
Keywords: اولین نفوذپذیری; Hexaphyrin; Frontier molecular orbitals; Time-dependent density functional theory; Electronic spectrum; First hyperpolarizability;
First hyperpolarizability of Ru-half-sandwich complexes: The effect of halogen atom substitution on the ancillary ligand
Keywords: اولین نفوذپذیری; Halogen atom effect; First hyperpolarizability; Resonance effect; Inductive effect; Half-sandwich complex
Second-order nonlinear optical properties of dithienophenazine and TTF derivatives: A butterfly effect of dimalononitrile substitutions
Keywords: اولین نفوذپذیری; Nonlinear optical property; First hyperpolarizability; Donor-π-conjugation-acceptor model; Electric field induced second harmonic generation (EFISHG); Dithienophenazine merged TTF derivatives
Effect of alkaline earth metal atom on the large static first hyperpolarizabilities of alkaline earth-based alkalides Be(NH3)nM (M = Be and Ca) in comparison with alkalides Li(NH3)nNa (n = 1-3)
Keywords: اولین نفوذپذیری; Alkaline earth-based alkalide; First hyperpolarizability; Doping effect; Alkaline-earth-doped compound; Structure;
Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine
Keywords: اولین نفوذپذیری; Hydrazone; DFT; MEP; Mulliken and NPA; NBO; First hyperpolarizability
Synthesis, spectral and chemical reactivity analysis of 2,4-dinitrophenyl hydrazone having pyrrole moiety
Keywords: اولین نفوذپذیری; DFT; NBO analysis; ECT; First hyperpolarizability;
Experimental and DFT study on pyrrole tosylhydrazones
Keywords: اولین نفوذپذیری; B3LYP; FT-IR; Red shift; Dimer; First hyperpolarizability
Experimental and theoretical study of 4-formyl pyrrole derived aroylhydrazones
Keywords: اولین نفوذپذیری; Aroylhydrazone; NBO; Hydrogen bonding; QTAIM; Electronic descriptor; First hyperpolarizability
Molecular structure, Mulliken charge, frontier molecular orbital and first hyperpolarizability analysis on 2-nitroaniline and 4-methoxy-2-nitroaniline using density functional theory
Keywords: اولین نفوذپذیری; DFT; 2-Nitroaniline; 4-Methoxy-2-nitroaniline; First hyperpolarizability
Theoretical investigation of the structures, stabilities, and NLO responses of calcium-doped pyridazine: Alkaline-earth-based alkaline salt electrides
Keywords: اولین نفوذپذیری; Alkaline-earth-based electride; First hyperpolarizability; Doping effect; Alkaline salt effect; Pyridazine
Enhanced molecular first hyperpolarizability in s-triazine derivatives: Combined experimental and computational studies
Keywords: اولین نفوذپذیری; NLO; First hyperpolarizability; Triazine
A mixed experimental and DFT study on ethyl 4-[3-(4-dimethylamino-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
Keywords: اولین نفوذپذیری; Pyrrole-chalcone NMR; FT-IR; DFT; First hyperpolarizability;
Vibrational spectroscopic study, charge transfer interaction and nonlinear optical properties of l-asparaginium picrate: A density functional theoretical approach
Keywords: اولین نفوذپذیری; l-Asparaginium picrate; DFT; Vibrational spectra; Charge transfer; NBO analysis; First hyperpolarizability
Synthesis, molecular structure, photoluminescence, multiple interaction, chemical reactivity and first hyperpolarizability analysis of ethyl 2-cyano-3-{5-(4-methylbenzenesulfonyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate: Experimental and quantum chemica
Keywords: اولین نفوذپذیری; Photoluminescence; TD-DFT analysis; Multiple interactions; QTAIM analysis; ESP map; First hyperpolarizability;
Vibrational spectra, optical properties, NBO and HOMO–LUMO analysis of L-Phenylalanine L-Phenylalaninium Perchlorate: DFT calculations
Keywords: اولین نفوذپذیری; FT-IR; Raman; DFT; TD-DFT; NBO analysis; First hyperpolarizability
Growth, molecular structure, NBO analysis and vibrational spectral analysis of l-tartaric acid single crystal
Keywords: اولین نفوذپذیری; l-tartaric acid; NBO; NLO; First hyperpolarizability; Z-scan
The structure and large nonlinear optical properties of a novel octupolar electride Li@36Adz
Keywords: اولین نفوذپذیری; Octupolar electride; Nonlinear optics; First hyperpolarizability;
Synthesis, spectroscopic and structural evaluation of ethyl 2-cyano-3-{5-[(4-nitro-benzoyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate using experimental and theoretical approaches
Keywords: اولین نفوذپذیری; TD-DFT; NBO analysis; Hyperconjugation; Hydrogen bonding; QTAIM analysis; First hyperpolarizability;
Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative
Keywords: اولین نفوذپذیری; Two-photon absorption; Quantum chemical calculations; Z-scan technique; Hyper Rayleigh scattering; First hyperpolarizability
Nonlinear optical characterizations of dibenzoylmethane in solution
Keywords: اولین نفوذپذیری; Femtosecond Z-scan; Two-photon absorption cross-section; First hyperpolarizability; Hyper-Rayleigh scattering
Vibrational spectroscopic investigations, first hyperpolarizability, HOMO–LUMO and NMR analyzes of p-fluorobenzonitrile
Keywords: اولین نفوذپذیری; NMR; MEP; UV–Vis; HOMO; LUMO; First hyperpolarizability
Effect of two methoxy groups bound to an amino-benzene donor unit for thienyl-di-vinylene bridged EO chromophores
Keywords: اولین نفوذپذیری; Electro-optic chromophore; First hyperpolarizability; Hyper-Rayleigh scattering; Absorption spectrum; NMR; Intra-molecular hydrogen bonding
Investigation of spectroscopic, structural and non-linear optical properties of ethyl 3,5-dimethyl-4-[(benzenesulfonyl)-hydrazonoethyl]-1H-pyrrol-2-carboxylate
Keywords: اولین نفوذپذیری; NMR; FT-IR; TD-DFT; QTAIM; First hyperpolarizability;
PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene - A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations
Keywords: اولین نفوذپذیری; BDCB; TD-DFT; TED; NLO; NBO; First hyperpolarizability;