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Photophysical properties and quantum chemical studies of poly(2,7-9,9'-dihexylfluorene-dyil)
(Sociedade Brasileira de Química, 2009)
This work reports the photophysical properties (excitation and fluorescence spectra, fluorescence quantum yield, fluorescence lifetimes) of the poly(2,7-9,9'-dihexylfluorene-dyil) in dilute solutions of four solvents ...
A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3
(Elsevier Science, 2000-10)
The optimized structure and the wavenumbers of the normal modes of vibration were calculated for CF3SO2OSi(CH3)3 using density functional theory (DFT) methods, with a B3LYP functional and the 6-31G(**) basis set. The ...
Azo-hydrazone tautomerism in protonated aminoazobenzenes: Resonance Raman spectroscopy and quantum-chemical calculations
(AMER CHEMICAL SOC, 2008)
The protonation effect on the vibrational and electronic spectra of 4-aminoazobenzene and 4-(dimethylamino)azobenzene was investigated by resonance Raman spectroscopy, and the results were discussed on the basis of ...
Electronic transport through a quantum wire with a side-coupled quantum dot
(Sociedade Brasileira de Física, 2006)
The Chromophore Structural Changes during the Photocycle of Phytochrome: A Combined Resonance Raman and Quantum Chemical Approach
(American Chemical Society, 2007-04)
Phytochromes are sensory photoreceptors that, upon light irradiation, can be transformed between an inactive and an active state. The conversion is initiated by the photoisomerization of the cofactor, a linear methine-bridged ...
Optimal Hartree-Fock Exact Exchange fraction to describe small organic oligomers.
(Sociedade Brasileira de Pesquisas em Materiais.Campos do Jordão, 2013-09-29)
Electronic conduction by conjugated polymers has attracted attention because their physical and chemical properties are important in the development of new devices. To characterize long polymers chains, it is important to ...
Correlated electron-hole transition energies in quantum-well wires: Effects of hydrostatic pressure
(Elsevier Science BvAmsterdamHolanda, 2006)
Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2
(Elsevier Science, 2006-05)
The geometric structure and conformational properties of gaseous ((fluoroformyl)imido) sulfuryl difluoride, FC(O)N{double bond, short}S(O)F2, was investigated by gas electron diffraction (GED) and quantum chemical methods ...
Computational modeling of the catalytic mechanism of human placental alkaline phosphatase (PLAP)
(American Chemical Society, 2011-10)
Alkaline phosphatases (APs) catalyze the hydrolysis and transphosphorylation of phosphate monoesters. Quantum mechanical, molecular dynamics, and molecular docking techniques were applied to computationally model the ...