Keywords: انسان و LUMO; Enthalpies of formation and transition phase; Vapor pressures; Electrostatic potential energy maps; HOMO and LUMO; N–H bond dissociation enthalpies; Gas-phase acidities and basicities
مقالات ISI انسان و LUMO (ترجمه نشده)
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Keywords: انسان و LUMO; 2,3,4,5,6-Pentafluorophenylacetic acid; Vibrational spectra; DFT calculations; First hyperpolarizability; HOMO and LUMO
Keywords: انسان و LUMO; Intrinsic reactivity index; Single reactivity scale; Electrophilicity; Nucleophilicity; HOMO and LUMO;
Bioaccessibility of BDE 47 in a simulated gastrointestinal system and its metabolic transformation mechanisms in Caco-2â¯cells
Keywords: انسان و LUMO; PBDE; BDE47; Bioaccessibility; Caco-2â¯cell; Metabolism; HOMO and LUMO;
Towards a better comprehension of interactions in the crystalline N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. IR, Raman, DFT studies and Hirshfeld surfaces analysis
Keywords: انسان و LUMO; IR and Raman spectra; Hydrogen bond; Hirshfeld surfaces; DFT calculations; HOMO and LUMO;
Spectral and structural analysis on 2-(4-Allyl-5-Mercapto-4H-1,2,4-Triazol-3-yl)Acetic acid: Experimental and theoretical (HF and DFT) studies
Keywords: انسان و LUMO; Triazole; Hartree-Fock (HF); Density functional theory; X-ray diffraction; HOMO and LUMO; Molecular electrostatic potential (MEP);
6-(2-Fluorobenzoyl)-3-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule structure and its interaction with atmospheric pressure plasma jet
Keywords: انسان و LUMO; 52.80.-s; 52.77.-j; Plasma photoproduct; Chemical decomposing; DFT; HF; FT-IR; UV-Vis; HOMO and LUMO; Thermodynamic parameters;
Energetic insights on two dye key molecules: N-methylphenothiazine and N-methylphenoxazine
Keywords: انسان و LUMO; Gas-phase enthalpy of formation; Vapour pressures; Correlation schemes for amino compounds; HOMO and LUMO; Electrostatic potential energy maps; Methyl hydrogen atoms
A complete synergy on the experimental and theoretical study of the pyridine derivatives – 2-Hydroxy-5-Nitropyridine and 2-Chloro-5-Nitropyridine
Keywords: انسان و LUMO; 2H5NP and 2Cl5NP; DFT; HOMO and LUMO; MEP; NBO
Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO-LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations
Keywords: انسان و LUMO; 5-Nitroindan; Density functional theory; FTIR; FT-Raman; NMR chemical shifts; HOMO and LUMO;
Spectroscopic properties, NLO, HOMO-LUMO and NBO of maltol
Keywords: انسان و LUMO; Maltol; DFT; FTIR; FT-Raman; Vibrational spectroscopy; HOMO and LUMO;
Parr's index to describe both electrophilicity and nucleophilicity
Keywords: انسان و LUMO; Parr's Ï index; Single reactivity scale; Electrophilicity; Nucleophilicity; HOMO and LUMO;
Infrared, Raman and NMR spectra, conformational stability, normal coordinate analysis and B3LYP calculations of 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
Keywords: انسان و LUMO; 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde; DFT; FT-IR; FT-Raman; NMR; HOMO and LUMO
Molecular structure and spectroscopic characterization of ethyl 4-aminobenzoate with experimental techniques and DFT quantum chemical calculations
Keywords: انسان و LUMO; DFT; HOMO and LUMO; NBO analysis; Electrostatic potential
Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid
Keywords: انسان و LUMO; 2-Hydroxy-p-toluic acid; HOMO and LUMO; NBO analysis; Hyperpolarizability; Electrostatic potential
Conformational study of the (z)-[(2-iminoethylidone)silyl]amine at the MP2, DFT and G2MP2 levels
Keywords: انسان و LUMO; (z)-1-(2-Iminoethylidene) silane amine; Molecular conformation; AIM; NBO; HOMO and LUMO;
Experimental (FT-IR, FT-Raman and UV-Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3,5-dicarboxylate
Keywords: انسان و LUMO; Diethyl 1H-pyrazole-3,5-dicarboxylate; DFT; FT-IR; FT-Raman; NBO; HOMO and LUMO;
FT-Raman, FT-IR, UV spectra and DFT and ab initio calculations on monomeric and dimeric structures of 3,5-pyridinedicarboxylic acid
Keywords: انسان و LUMO; 3,5-Pyridinedicarboxylic acid; HOMO and LUMO; NBO analysis; Electrostatic potential; Hyperpolarizability
FT-IR and Raman spectra, DFT and SQMFF calculations for geometrical interpretation and vibrational analysis of 3-nitro-p-toluic acid
Keywords: انسان و LUMO; 3-Nitro-p-toluic acid; HOMO and LUMO; NBO analysis; Eelectrostatic potential; Hyperpolarizability
Spectroscopic properties, NLO, HOMO–LUMO and NBO analysis of 2,5-Lutidine
Keywords: انسان و LUMO; FT-IR and FT-Raman spectra; 2,5-Lutidine; HF and DFT calculations; HOMO and LUMO
Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene
Keywords: انسان و LUMO; FT-IR and FT-Raman spectra; 1-Methoxynapthalene; DFT calculations; HOMO and LUMO; PED
FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid
Keywords: انسان و LUMO; Infrared and UV spectra; HOMO and LUMO; DFT; 2-Aminoterephthalic acid
Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study
Keywords: انسان و LUMO; Hippuric acid; DFT; Infrared; Raman and NMR spectra; HOMO and LUMO
Theoretical study on thermal stability and absorption wavelengths of closed-ring isomers of diarylethene derivatives
Keywords: انسان و LUMO; Diarylethene derivatives; Thermal stability; TD-DFT; Absorption wavelengths; HOMO and LUMO;
Properties and isomerization mechanism of the singlet state imidazole-imidazolium system
Keywords: انسان و LUMO; Coupling mode; Harmonic vibrational frequency; HOMO and LUMO; Stabilization energy; Isomerization mechanism; Transition state;