Keywords: اربیتال مرز; Quaternary ammonium tribromides; UV-Vis spectroscopic method; Frontier orbitals; B3LYP/6-311++G(d,P);
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Substrate-mediated and temperature-modulated long-range interactions between bromine adatom stripes on Cu(1â¯1â¯1)
Keywords: اربیتال مرز; Bromine stripes; Cu(1â¯1â¯1); Frontier orbitals; DFT; First-principles MD;
Electrochemically probing the correlation between photo-induced CO-releasing behaviours and their LUMO energies of three diiron carbonyl complexes
Keywords: اربیتال مرز; Diiron carbonyl complex; CO-releasing molecules; Reduction potential; Frontier orbitals;
Substituent influence on the spectra of some benzo[f]quinoline derivatives
Keywords: اربیتال مرز; Benzo[f]quinoline derivatives; Optimized geometry; Dipole moment; Frontier orbitals; Electronic absorption spectra;
Characterization of some amino acid derivatives of benzoyl isothiocyanate: Crystal structures and theoretical prediction of their reactivity
Keywords: اربیتال مرز; Benzoyl isothiocyanate; Amino acids; Crystal structures; Frontier orbitals;
New binuclear Ni(II)-glycinate homologues: electrochemically distinguishable diastereomers
Keywords: اربیتال مرز; chiral binuclear Ni(II) complexes; electrochemical stereoconfiguration test; frontier orbitals; cyclic voltammetry; DFT;
Effects of methoxy and formyl substituents on the energetics and reactivity of α-naphthalenes: A calorimetric and computational study
Keywords: اربیتال مرز; 1-Naphthaledehyde; 1-Methoxynaphthalene; Intramolecular hydrogen bonds; Enthalpy of formation; Electrostatic potential energy maps; Frontier orbitals;
Architectural influence of carbazole push–pull–pull dyes on dye sensitized solar cells
Keywords: اربیتال مرز; Dye sensitized solar cells; Organic dyes; Carbazole dyes; Donor–acceptor; Frontier orbitals; HOMO–LUMO; Cyclic voltammetry
On the choice of optimal conformation in linear free-energy relationships. Reactivity of 2-[(carboxymethyl)sulfanyl]-4-oxo-4-arylbutanoic acids with diphenyldiazomethane
Keywords: اربیتال مرز; Conformational space; Rate constants; Linear free-energy relationships; Frontier orbitals;
Frontier orbital and morphology engineering of conjugated polymers and block copolymers for potential high efficiency photovoltaics
Keywords: اربیتال مرز; Conjugated polymers; Frontier orbitals; Energy gaps; Morphologies; Optoelectronic properties
Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods
Keywords: اربیتال مرز; Frontier orbitals; First static hyperpolarizability; Normal mode analysis; Intermolecular hydrogen bond;
Linear free energy relationships of half-wave reduction potentials of (E)-4-aryl-4-oxo-2-butenoic acids
Keywords: اربیتال مرز; Aroylacrylic acids; Half-wave potentials; Linear free energy relationship; Hammett sigma; Frontier orbitals;
Electronic structure, non-linear properties and vibrational analysis of Acenaphthene and its carbonyl derivative Acenaphthenequinone by density functional theory
Keywords: اربیتال مرز; Frontier orbitals; Normal modes; Molecular electrostatic potential contours/surfaces;
1,4-Bis(phosphine)-2,5-difluoro-3,6-dihydroxybenzenes and their P-oxides: Syntheses, structures, ligating and electronic properties
Keywords: اربیتال مرز; Noninnocent ligands; Binucleating; Structures; Electrochemistry; Frontier orbitals
Efficient Ï electrons delocalization in prospective push-pull non-linear optical chromophore 4-[N,N-dimethylamino]-4â²-nitro stilbene (DANS): A vibrational spectroscopic study
Keywords: اربیتال مرز; NIR FT-Raman; FT-IR; Non-linear optics; Second harmonic generation; Density functional theory; Intramolecular charge transfer (ICT); Planar conformations; Frontier orbitals; HOMO-LUMO energy gap;
On the influence of diameter and length on the properties of armchair single-walled carbon nanotubes: A theoretical chemistry approach
Keywords: اربیتال مرز; Single-walled carbon nanotubes; Armchair; Electronic properties; Frontier orbitals; Binding energy;