Search results for "Note"
showing 10 items of 10709 documents
Regio(ir)regular naphthalenediimide- and perylenediimide-bithiophene copolymers: How MO localization controls the bandgap
2016
Absorption spectra of regio(ir)regular naphthalenediimide (NDI)- and perylenediimide (PDI)-bithiophene (2T) donor/acceptor (D/A) copolymers are surprisingly similar despite cross-conjugation in the regioirregular structures. This result is traced back to largely localized frontier molecular orbitals (FMOs) as revealed by (time-dependent) DFT calculations. Interestingly, while the FMOs of the P(PDI-2T) copolymer are localized solely in the PDI units, they are predominantly localized in the respective D/A units of the P(NDI-2T) copolymer. The pronounced CT character of the lowest singlet state in P(NDI-2T) should give rise to a close lying CT triplet state, generating small singlet–triplet ga…
In-situ observation of beta-ray induced UV optical absorption in a-SiO2: radiation darkening and room temperature recovery
2006
International audience; We studied the optical absorption in the 3.0-6.2 eV range induced in bulk amorphous SiO2 by beta-ray irradiation up to similar to 1 MGy at room temperature. The induced absorption was measured in situ both during irradiation and in the post irradiation time. Our data evidence E', center as the main defect induced by irradiation and the partial decay of their absorption band at about 5.8 eV after irradiation. A quantitative analysis of the time evolution of the induced absorption shows that the transmission recovery observed after irradiation is compatible with the reaction of radiation-induced defects with H-related (H-2, H2O) species diffusing in the amorphous matrix
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
2017
This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.
Luminescent osmium(II) bi-1,2,3-triazol-4-yl complexes: photophysical characterisation and application in light-emitting electrochemical cells
2016
The series of osmium(II) complexes [Os(bpy)3-n(btz)n][PF6]2 (bpy = 2,2’-bipyridyl, btz = 1,1’-dibenzyl-4,4’-bi-1,2,3-triazolyl, 1 n = 0, 2 n = 1, 3 n = 2, 4 n = 3), have been prepared and characterised. The progressive replacement of bpy by btz leads to blue-shifted UV-visible electronic absorption spectra, indicative of btz perturbation of the successively destabilised bpy-centred LUMO. For 4, a dramatic blue-shift relative to the absorption profile for 3 is observed, indicative of the much higher energy LUMO of the btz ligand over that of bpy, mirroring previously reported data on analogous ruthenium(II) complexes. Unlike the previously reported ruthenium systems, heteroleptic complexes 2…
Claridad y calidad de las notas explicativas en estados financieros bajo IFRS. Un estudio de brechas de Expectativas Gaps para normas contables (NIC …
2018
Este análisis situacional de la claridad y calidad de las notas explicativas en los estados financieros bajo IFRS (Obligatory Disclosure), pretende entregar claridad acerca de la calidad de la información entregada en las notas explicativas para 4 normas de Información Contable, claves en la información financiera en los países de la región, que son la NIC 2; Notas referente a Inventarios, NIC 16; Notas referente a Propiedad Planta y Equipos, NIC 37; Notas referente a Provisiones, y NIC 38; Notas referente a Activos Intangibles. Adicionalmente, este trabajo estudia la brecha de expectativas (Expectation Gaps) que existe en la información entregada en las notas de los estados financieros par…
A molecular dynamics study on the role of the protonation state in the biosynthesis of R-PAC by AHAS
2019
Abstract The effect of the protonation state of the hydroxyl-ethylthiamin diphosphate intermediate, HEThDP, on the enzyme-substrate interactions and their consequences on the biosynthesis of R-phenylacetylcarbinol, R-PAC, by the acetohydroxy acid synthase, AHAS, is addressed by molecular dynamics simulations. It is found that the form of HEThDP, which favors the formation of R-PAC, is that having the 4-aminopyrimidine ring with the N1′ atom protonated and the N4′ atom as aminopyrimidinium ion. Under this form both active sites of AHAS have the ability to perform the catalysis, unlike that observed for the other possible protonation states of N1′ and N4′ atoms.
Determination of free formaldehyde in cosmetics containing formaldehyde-releasing preservatives by reversed-phase dispersive liquid-liquid microextra…
2017
Abstract An analytical method for the determination of traces of formaldehyde in cosmetic products containing formaldehyde-releasing preservatives has been developed. The method is based on reversed-phase dispersive liquid–liquid microextraction (RP-DLLME), that allows the extraction of highly polar compounds, followed by liquid chromatography–ultraviolet/visible (LC–UV/vis) determination with post-column derivatization. The variables involved in the RP-DLLME process were studied to provide the best enrichment factors. Under the selected conditions, a mixture of 500 μL of acetonitrile (disperser solvent) and 50 μL of water (extraction solvent) was rapidly injected into 5 mL of toluene sampl…
Assisted baseline subtraction in complex chromatograms using the BEADS algorithm.
2017
The data processing step of complex signals in high-performance liquid chromatography may constitute a bottleneck to obtain significant information from chromatograms. Data pre-processing should be preferably done with little (or no) user supervision, for a maximal benefit and highest speed. In this work, a tool for the configuration of a state-of-the-art baseline subtraction algorithm, called BEADS (Baseline Estimation And Denoising using Sparsity) is developed and verified. A quality criterion based on the measurement of the autocorrelation level was designed to select the most suitable working parameters to obtain the best baseline. The use of a log transformation of the signal attenuate…
A capillary liquid chromatography method for benzalkonium chloride determination as a component or contaminant in mixtures of biocides
2015
A method for quantifying benzalkonium chloride (BAK), an alkyl dimethyl benzyl ammonium compound, in several biocides formulations is proposed. A tertiary amine like N-(3-aminopropyl)-N-dodecyl-1,3-propanediamine (TA) and a straight-chain alkyl ammonium compound like trimethyl-tetradecyl ammonium chloride (TMTDAC), have been employed as trade surfactants besides BAK. Two capillary analytical columns with different polarities are tested: inertsil CN-3 capillary column (150mm×0.5mm i.d., 3μm particle diameter) and a non endcapped Zorbax C18 capillary column (35mm×0.5mm i.d., 5μm particle diameter). This latter column provided the best separation of the BAK homologues in less than 12min using …
Thermal stability of transition alumina nanocrystals with different microstructures
2018
Abstract The preparation of well-crystallized boehmite nanoparticles with different morphologies, encompassing from aciculae or rods of 320, 150 and 70 nm of length to platelets of 50 nm in diameter, allowed a comparative study of their respective thermal evolutions as alumina precursors. Static thermal treatments of boehmite nanocrystals at 600, 1000 and 1200 °C and a dynamic, in situ synchrotron study between 100 and 1000 °C revealed that original boehmite microstructures, i.e. size and shape of the nanoparticles, were kept not only in γ-Al 2 O 3 but also in transitional aluminas up to 1000 °C. Specifically, at that temperature, acicular samples presented θ-Al 2 O 3 structure, while in pl…