Keywords: خواص NLO; Benzothiazoline; Boron complexes; Molecular simulation; DFT studies; NLO properties;
مقالات ISI خواص NLO (ترجمه نشده)
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Keywords: خواص NLO; Levofloxacin boron complexes; Modelling studies; Biological activity; Molecular docking; NLO properties;
Keywords: خواص NLO; Tosufloxacin boron complexes; Modelling studies; Substituent effect; Biological activity; NLO properties;
Keywords: خواص NLO; Cyclophosphazene; NLO properties; Hyperstructured molecules; Z-scan technique; Multiphoton absorption; Phosphazene materials
Keywords: خواص NLO; Luminescence; Solvatochromic; Boronic acid; Furan ring-opening reaction; NLO properties;
Keywords: خواص NLO; Boronic acid; Luminescence; Furan ring-opening; Solvatochromic effect; NLO properties;
Keywords: خواص NLO; Nucleic acid bases; (Hyper)polarizabilities; NLO properties; Ab initio calculations; DFT calculations; Solvent effects;
Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag(I) and Pd(II) complexes
Keywords: خواص NLO; N-Heterocyclic carbene; Metal complexes; NLO properties; Molecular docking; Computational analyses;
Synthesis, characterization, NLO properties, antimicrobial, CT-DNA binding and DFT modeling of Ni(II), Pd(II), Pt(II), Mo(IV) and Ru(I) complexes with NOS Schiff base
Keywords: خواص NLO; Schiff base; Metal complexes; Spectroscopic characterization; DFT calculations; NLO properties; DNA-binding studies;
Theoretical investigation of the defect position effect on the NLO properties of N and B doped graphenes
Keywords: خواص NLO; Doped graphene; NLO properties; NICS aromaticity index; Defect position; Diradical character; Polarizability; First-order hyperpolarizability;
Structural, electrical and optical properties of Lin@C20 (n = 1-6) nanoclusters
Keywords: خواص NLO; HOMO-LUMO gap; Lin@C20 (n = 1-6) nanostructure; NLO properties; First hyperpolarizability;
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: خواص NLO; Trigonal planar conformation; Ï-conjugation; Hirshfeld surface; HOMO-LUMO; MEP; NLO properties;
Substitution effect in 2-spiropropane-1,3-diyl derivatives: A DFT and CASSCF study
Keywords: خواص NLO; 2-Spiropropane-1,3-diyl; NLO properties; Diradical character; First-order hyperpolarizability; Second-order hyperpolarizability;
Structural, spectroscopic and NLO features of the 4-chloro-1-naphthol
Keywords: خواص NLO; 4-Chloro-1-naphthol; FT-IR spectra; FT-Raman spectra; NLO properties;
A novel copper(I) sulfamate Ï-complex based on the 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole ligand: Alternating-current electrochemical crystallization, DFT calculations, structural and NLO properties studies
Keywords: خواص NLO; Tetrazole; Copper(I) Ï-complex; Crystal structure; ac-Electrochemical technique; NLO properties;
Investigation of excited singlet state absorption and intersystem crossing mechanism of isomeric meso-tetra(pyridyl)porphyrins containing peripheral polypyridyl platinum(II) complexes
Keywords: خواص NLO; Porphyrins; Pt(II) complexes; NLO properties; Excited states absorption;
A combined experimental (IR, Raman and UV-Vis) and quantum chemical study of canadine
Keywords: خواص NLO; CAD; Ab initio; DFT; Vibrational spectroscopy; NBO; NLO properties;
Effect of methoxy group on NLOphoric properties of fluorescent 7-arylstyryl-2-methoxyphenylimidazo[1,2-a]pyridine - Solvatochromic and computational method
Keywords: خواص NLO; Imidazo[1,2-a]pyridine; Styryl dyes; Two photon absorption; DFT; NLO properties; NBO analysis;
Superalkali@C60âsuperhalogen: Structure and nonlinear optical properties of a new class of endofullerene complexes
Keywords: خواص NLO; Endofullerene; Superhalogen; Superalkali; NLO properties; Density functional theory;
NLOphoric mono-azo dyes with negative solvatochromism and in-built ESIPT unit from ethyl 1,3-dihydroxy-2-naphthoate: Estimation of excited state dipole moment and pH study
Keywords: خواص NLO; Mono-azo dyes; Solvatochromism; DFT; Dipole moment; NLO properties;
Spectroscopic, DNA binding ability, biological activity, DFT calculations and non linear optical properties (NLO) of novel Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes with ONS Schiff base
Keywords: خواص NLO; Asymmetric Schiff base; Metal complexes; DNA-binding studies; DFT calculations; NLO properties;
Enhanced NLO properties of molybdenum push–pull coordination compounds with tridentate ONO organic ligands
Keywords: خواص NLO; Molybdenum complex; Tridentate Schiff base ligands; NLO properties; EFISH
Structure and properties of Li@C60–PF6 endofullerene complex
Keywords: خواص NLO; Endofullerene; Spectral properties; Electronic properties; NLO properties; Density functional theory
A cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations
Keywords: خواص NLO; X-ray structure determination; FT-IR, Raman; DFT/HSEH1PBE calculations; NLO properties; Co(II) complex with 6-methylpicolinate
Red-emitting NLOphoric carbazole-coumarin hybrids - Synthesis, photophysical properties and DFT studies
Keywords: خواص NLO; Carbazole-coumarin; DFT; TD-DFT; Red emitting dyes; NLO properties
Tuning the LUMO energy of 1,10-phenanthroline in α-diimine–dithiolate Ni(II) complex and enhancement of nonlinear optical properties
Keywords: خواص NLO; Diimine–dithiolate; Ni; NLO properties; Push–pull; DFT calculations; TD-DFT
Structural, spectral, NLO and MEP analysis of the [MgO2Ti2(OPri)6], [MgO2Ti2(OPri)2(acac)4] and [MgO2Ti2(OPri)2(bzac)4] by DFT method
Keywords: خواص NLO; Heterobimetallic complexes; DFT studies; NLO properties; MEP map; Spectral studies
Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
Keywords: خواص NLO; Zn(II) and Ni(II) complexes; DFT studies; Spectral studies; FMOs; NLO properties
Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles
Keywords: خواص NLO; FT-IR; FT-Raman; NBO analysis; NLO properties; Pyrimidine-2,4(1H,3H)-dione
Theoretical and computational studies of conformation, natural bond orbital and nonlinear optical properties of cis-N-phenylbenzohydroxamic acid
Keywords: خواص NLO; N-phenylbenzohydroxamic acid; Traditional hybrid; Long-range-corrected; NLO properties; NBO calculations;
Synthesis and chemical–optical characterization of novel two-photon fluorescent borinates derived from Schiff bases
Keywords: خواص NLO; Borinates; Schiff bases; NLO properties; TPA or 2PA
1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations
Keywords: خواص NLO; X-ray structure determination; FT-IR; DFT and PBE1PBE calculations; NLO properties; HOMO–LUMO analysis; Silver(I) NHC complex
The spectroscopic and the QTAIM properties of pyridine and phenanthroline derivatives using experimental and computational methods
Keywords: خواص NLO; UV; IR; NLO properties; Hyperpolarizabilities; NMR shift; Ramsey terms
Computational study of (CH3CN)n (n = 1 â 5) oligomers using Density Functional Theory method
Keywords: خواص NLO; Acetonitrile oligomers; Many-body interaction; Hydrogen bond; NLO properties;
The vibrational studies and theoretical investigation of structure, electronic and non-linear optical properties of Sudan III [1-{[4-(phenylazo) phenyl]azo}-2-naphthalenol]
Keywords: خواص NLO; Sudan III; DFT; Vibrational studies; NBO; NLO properties;
Molecular motions contributions to optical nonlinearity of N-benzyl-2-methyl-4-nitroaniline studied by temperature-dependent FT-IR, 1H NMR spectroscopy and DFT calculations
Keywords: خواص NLO; Spin–lattice relaxation time; 1H NMR line second moment; Methyl group rotation; Nitro and methylene group motion; NLO properties
Monosubstituted acetonitriles: Structure, spectroscopic characterization and hyperpolarizabilities
Keywords: خواص NLO; Acetonitrile; Substituent effect; NLO properties; Electronic absorption spectra
Preparation and structural properties of nonlinear optical borates K2(1−x)Rb2xAl2B2O7, 0 < x < 0.75
Keywords: خواص NLO; KRbAl2B2O7; Solid solution; Crystal structure; NLO properties
Design and synthesis of a new thiophene based donor–acceptor type conjugated polymer with large third order nonlinear optical activity
Keywords: خواص NLO; Donor–acceptor polymer; 3,4-Dialkoxythiophene; Thienylene-vinylene; Oxadiazole; NLO properties; DFWM
Theoretical study of structure and non-linear optical properties of Zn(II) porphyrin adsorbed on carbon nanotubes
Keywords: خواص NLO; Porphyrin; SWNT; NLO properties; DFT-calculations;
Third-order nonlinear optical susceptibilities of new copolymers containing alternate 3,4-dialkoxythiophene and (1,3,4-oxadiazolyl)pyridine moieties
Keywords: خواص NLO; 42.70.J; 42.70.M; 42.70.NConjugative polymers; 3,4-Dialkoxythiophene; 1,3,4-Oxadiazole; Pyridine; NLO properties; Z-scan
Synthesis and nonlinear optical characterization of new poly{2,2′-(3,4-didodecyloxythiophene-2,5-diyl)bis[5-(2-thienyl)-1,3,4-oxadiazole]}
Keywords: خواص NLO; Donor–acceptor copolymer; 3,4-Dialkoxythiophene; NLO properties; Effective 3PA; DFWM
Second order nonlinear optical networks with excellent poling stability from a new trifunctional thiophene based chromophore
Keywords: خواص NLO; 82.35.Ej; 61.25.hp; 81.05.ZxThiophene dye; NLO properties; Crosslinked material
Structural elucidation, optical, magnetic and nonlinear optical properties of oxystyryl dyes
Keywords: خواص NLO; Oxystyryl dye; Aggregation; Solid-state IR-LD; UV–vis; ESI-MS; HPLC–MS/MS; Fluorescence spectra; NLO properties; Quantum chemical calculations
NLO properties of functionalized DNA thin films
Keywords: خواص NLO; Deoyribonucleic acid; DNA; DNA–surfactant complex; Intercalation; NLO properties; Third harmonic generation; Functionalized DNA
Synthesis, crystal structure and NLO property of a nonmetal pentaborate [C6H13N2][B5O6(OH)4]
Keywords: خواص NLO; Borate; Crystal structure; NLO properties
Synthesis, spectroscopic, thermal and structural elucidation of 5-amino-2-methoxypyridine ester amide of squaric acid ethyl ester: A new material with an infinite pseudo-layered structure and manifested NLO application
Keywords: خواص NLO; 5-Amino-2-methoxypyridin ester amide of squaric acid ethyl ester; Single crystal X-ray data; Solid-state linear polarized IR-spectroscopy; UV-spectra; Quantum chemical calculations; NLO properties; SHG; TGV and DSC
Synthesis, crystal structure and third-order nonlinear optical properties of the hetero-metallic cluster {Cp∗Ir[S2C2(B10H10)]}2Mo(CO)2
Keywords: خواص NLO; Iridium; Molybdenum; Carborane; Molecular structure; NLO properties
Synthesis and study of nonlinear optical properties of oxazolone containing polymers
Keywords: خواص NLO; NLO properties; Oxazolones; Methacrylic monomers; Degenerate four wave mixing method
Synthesis, electronic structure, and absorption spectra of the merocyanines derived from pyranes and benzopyranes
Keywords: خواص NLO; The pyrane and benzopyrane; Merocyanine; Nitrogen-containing heterocycles; NLO properties; Quantum chemical investigation; The dipole momentum