Keywords: GAY-LUMO; Vilsmeier-Haack reaction; Quinoline derivatives; HOMO-LUMO; Organic fluorescence; Solvatochromism; Electroluminescence;
مقالات ISI GAY-LUMO (ترجمه نشده)
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Keywords: GAY-LUMO; FT-IR and FT-Raman spectra; DFT; HOMO-LUMO; NLO; Evans hole; MESP mapping;
Keywords: GAY-LUMO; Single crystal XRD; Anticancer activity; FT-IR; FT-Raman; DFT; HOMO-LUMO;
Keywords: GAY-LUMO; QPPO; NLO; TED; NBO; HOMO-LUMO; Vibrational spectra;
Keywords: GAY-LUMO; Donor-acceptor; Cycloaddition; Charge transfer; Photophysical; Computational; HOMO-LUMO;
Keywords: GAY-LUMO; UV; IR; NMR; NLO; HOMO-LUMO;
Keywords: GAY-LUMO; Density functional theory; TD-DFT; B3LYP/6-31G (d, p); I.R; HOMO-LUMO; Pistagremic acid;
Keywords: GAY-LUMO; Bis(pyrimidine); Yellow emission; HOMO-LUMO; DFT;
Keywords: GAY-LUMO; FT-IR; FT-Raman vibrational spectra; NBO; HOMO-LUMO; 4-Chloro-2-nitroanisole;
Keywords: GAY-LUMO; Pyridyl-imine-palladium complexes; DFT; Vibrational; HOMO-LUMO;
A DFT method analysis for formation of hydrogen rich gas from acetic acid by steam reforming process
Keywords: GAY-LUMO; Acetic acid; Quantum chemical; Hydrogen; DFT; HOMO-LUMO;
DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties
Keywords: GAY-LUMO; (Benzylthio)acetic acid; DFT calculations; PES scan analysis; Molecular geometry; Vibrational analysis; HOMO-LUMO; Mulliken atomic charges, MEP and ESP surfaces;
3,4-Dimethyl diphenyldithiophosphate of mononuclear cobalt(II) with N-donor ligands: Synthesis, structural characterization, DFT and antibacterial studies
Keywords: GAY-LUMO; Diphenyldithiophosphate; DFT; Single crystal X-ray; IR; HOMO-LUMO;
Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of PU and PCL grafted onto PEMA-co-PHEMA with DFT quantum chemical calculations
Keywords: GAY-LUMO; PCL; PU; Thermodynamic properties; DFT; HOMO-LUMO; MEP;
Synthesis, spectroscopic (UV-Vis, FT-IR and NMR), single crystal XRD of 3,5-diethyl -2,6-di(thiophen-2-yl)piperidin-4-on-1-ium picrate: A comprehensive experimental and computational study
Keywords: GAY-LUMO; 3,5-diethyl -2,6-di(thiophen-2-yl)piperidin-4-on-1-ium picrate; Single crystal XRD; FT-IR; NBO; HOMO-LUMO;
Enhancement of atom transfer in different surface chemistry of hydrogenated vs. fluorinated tribromobenzene on Ag(111) and Cu(111)
Keywords: GAY-LUMO; Ag(111) and Cu(111); STM; HOMO-LUMO; NBO; ESP;
Potentially useful to NLO materials: 4-Chloro-3-(trifluoromethyl)aniline, 4-bromo-3-(trifluoromethyl)aniline and 4-fluoro-3-(trifluoromethyl)aniline are combined experimental and theoretical vibrational analysis
Keywords: GAY-LUMO; Vibrational spectra; 4-Chloro-3-(trifluoromethyl)aniline; 4-Bromo-3-(trifluoromethyl)aniline; 4-Fluoro-3-(trifluoromethyl)aniline; First order hyperpolarizability; HOMO-LUMO;
Molecular structure, vibrational spectral assignments (FT-IR and FT-Raman), UV-Vis, NMR, NBO, HOMO-LUMO and NLO properties of 3t-pentyl-2r,6c-diphenylpiperidin-4-one picrate based on DFT calculations
Keywords: GAY-LUMO; 3-Pentylpiperidin-4-one; FT-IR; FT-Raman; Hyperpolarizability; NBO; HOMO-LUMO;
Chemoselective synthesis, spectral and computational studies of 2-amino-3-cyano-4-aryl-4H-chromen-7-yl alkyl carbonates
Keywords: GAY-LUMO; Chromene carbonate; Chemoselective; NMR; HOMO-LUMO; DFT;
Theoretical explorations on the molecular structure and IR frequencies of 3-phenyl-1-tosyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine in view of experimental results
Keywords: GAY-LUMO; GAUSSIAN03; Pyrazolo[3,4-d]pyrimidine; Molecular structure; MEP; HOMO-LUMO; Vibrational assignments;
DFT-B3LYP computations of electro and thermo molecular characteristics and mode of action of fungicides (chlorophenols)
Keywords: GAY-LUMO; MK charges; Optimized geometry; Fungicides; MEPs; Partition function; HOMO-LUMO;
NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO-LUMO and NBO analysis of cumene by quantum computational methods
Keywords: GAY-LUMO; Cumene; Chemical shifts; Phenol; HOMO-LUMO;
Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer
Keywords: GAY-LUMO; DFT; Poly(Ani-co-Py); PPy; PANI; Band gap; IR; UV-vis; IP; EA; HOMO-LUMO;
HOMO-LUMO energy interactions between endocrine disrupting chemicals and ionic liquids using the density functional theory: Evaluation and comparison
Keywords: GAY-LUMO; EDC; Ionic liquids; Interaction energy; HOMO-LUMO; DFT;
Theoretical calculations of a compound formed by Fe+3 and tris(catechol)
Keywords: GAY-LUMO; Catechol; Phenolic compounds; DFT; NBO; HOMO-LUMO;
Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations
Keywords: GAY-LUMO; 1-Phenyl-2-nitropropene; Chemical shifts; NBO; HOMO-LUMO; Fukui function;
Experimental and theoretical investigation on the molecular structure, spectroscopic and electric properties of 2,4-dinitrodiphenylamine, 2-nitro-4-(trifluoromethyl)aniline and 4-bromo-2-nitroaniline
Keywords: GAY-LUMO; UV-Vis; HOMO-LUMO; Hyperpolarizability; NLO; DFT;
Experimental and computational approaches on dipole moment of 5-aminoisoquinoline
Keywords: GAY-LUMO; 5-Aminoisqouinoline; Dipole moment; Polarity functions; Ab-initio; HOMO-LUMO;
Understanding molecular properties of halogenated cyclohexane - A DFT study
Keywords: GAY-LUMO; Cyclohexane; Halogen-halogen interaction; HOMO-LUMO; Electrophilicity;
Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate
Keywords: GAY-LUMO; FT-IR spectra; HOMO-LUMO; Vibrational study; Thiophene;
Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
Keywords: GAY-LUMO; FT-IR; FT-RAMAN; HOMO-LUMO; NLMO; Density of states; Crystallography;
Molecular structure and vibrational analysis on (E)-1-(3-methyl-2,6-diphenyl piperidin-4-ylidene) semicarbazide
Keywords: GAY-LUMO; FT-IR; FT-Raman; TED; NBO; HOMO-LUMO; EMDPS;
Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method
Keywords: GAY-LUMO; Flutamide; DFT; Vibrational assignments; UV-Vis; HOMO-LUMO; NMR;
Theoretical investigations on the molecular structure, vibrational spectra, thermodynamics, HOMO-LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid
Keywords: GAY-LUMO; DFT; p-(p-Hydroxyphenoxy)benzoic acid; HOMO-LUMO; NBO; Thermodynamic analysis; Paramagnetic susceptibility;
Spectroscopic investigation of 4-nitro-3-(trifluoromethyl)aniline, NBO analysis with 4-nitro-3-(trichloromethyl)aniline and 4-nitro-3-(tribromomethyl)aniline
Keywords: GAY-LUMO; Vibrational spectra; HOMO-LUMO; NBO analysis and perturbation theory; Thermodynamic properties; MEP surface;
Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory
Keywords: GAY-LUMO; (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol; HF; DFT; Hyperpolarizability; HOMO-LUMO; NBO;
In Silico vibrational spectroscopic investigation on antioxidant active Mannich base 1-[anilino (phenyl) methyl] pyrrolidine-2,5-dione
Keywords: GAY-LUMO; Mannich base; 1-[Anilino (phenyl) methyl] pyrrolidine-2,5-dione (APMPD); HOMO-LUMO; Thermodynamic properties; MEP; Mulliken charge analysis;
Molecular structure, vibrational spectra (FTIR and FT Raman) and natural bond orbital analysis of 4-Aminomethylpiperidine: DFT study
Keywords: GAY-LUMO; FT-IR; FT-Raman; Intramolecular hydrogen bond; NBO; HOMO-LUMO; 4-Aminomethylpiperidine (4AMP);
Spectroscopic investigation on the efficient organic nonlinear crystals of pure and diethanolamine added DAST
Keywords: GAY-LUMO; DAST; DFT; FT-IR; FT-Raman; UV-Vis-NIR Spectra; HOMO-LUMO;
A novel 2D chiral silver(I) coordination polymer assembled from 5-sulfosalicylic acid and (2S,4R)-4-hydroxyproline: Synthesis, crystal structure, HOMO-LUMO and NBO analysis
Keywords: GAY-LUMO; Chiral coordination polymer; Silver(I) complex; Crystal structure; NBO; HOMO-LUMO;
Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO-LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide
Keywords: GAY-LUMO; 4-(Trifluoromethyl)benzylbromide; Vibrational spectra; NBO; HOMO-LUMO; MEP surface;
Studies on vibrational, NMR spectra and quantum chemical calculations of N-Succinopyridine: An organic nonlinear optical material
Keywords: GAY-LUMO; FTIR; FT-Raman; NMR; HOMO-LUMO; NBO;
Vibrational spectra, NBO analysis, first order hyperpolarizabilities, thermodynamic functions and NMR chemical shielding anisotropy (CSA) parameters of 5-nitro-2-furoic acid by ab initio HF and DFT calculations
Keywords: GAY-LUMO; 5-Nitro-2-furoic acid; Vibrational spectra; NBO; HOMO-LUMO; Thermodynamic functions; CSA parameters;
DFT computation and spectroscopic analysis of N-(p-methoxybenzylidene)aniline, a potentially useful NLO material
Keywords: GAY-LUMO; Vibrational spectra; DFT; N-(p-methoxybenzylidene)aniline; NBO; HOMO-LUMO;
FT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid computational (HF and DFT) analysis on the molecular structure of mesitylene
Keywords: GAY-LUMO; Mesitylene; DFT and HF; FT-IR; Raman; UV; NMR; HOMO-LUMO;
FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule
Keywords: GAY-LUMO; FTIR and FT-Raman spectra; NBO; HOMO-LUMO; NCA;
Vibrational and conformational analysis on-N1-N2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine
Keywords: GAY-LUMO; FT-IR; FT-Raman; TED; NBO; Hyperpolarizability; HOMO-LUMO;
Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular orbital calculations, chemical reactivity and thermodynamic parameters of 2-chloro-5-(trifluoromethyl) aniline
Keywords: GAY-LUMO; 2-Chloro-5-(trifluoromethyl) aniline; Vibrational spectra; NBO; HOMO-LUMO; MEP surface; Correlation graphs;
Spectroscopic (FT-IR and FT-Raman) studies, NBO, HOMO-LUMO, NMR analyses and thermodynamics functions of 5-bromo-2-methoxybenzaldehyde
Keywords: GAY-LUMO; Vibrational spectra; 5-Bromo-2-methoxybenzaldehyde; HOMO-LUMO; NMR; Thermodynamic functions; Simulated UV-visible spectra;
Synthesis of coumarin based fluorescent compounds
Keywords: GAY-LUMO; 7-Diethylaminocoumarin-3-carbaldehyde; Fluorescence; HOMO-LUMO; Coumarin;