Search results for "SDG"
showing 10 items of 655 documents
Vibrational circular dichroism studies of exceptionally strong chirality inducers in liquid crystals.
2021
7,7′-Disubstituted 2,2′-methylenedioxy-1,1′-binaphthyls are highly efficient chirality inducers in nematic liquid crystals. The absolute configuration of these compounds is, however, hard to determine as they only crystallize as racemic mixtures. In this work a Vibrational Circular Dichroism (VCD) study is reported that provides an unambiguous determination of the absolute configuration of these compounds. An in-depth General Coupled Oscillator (GCO) analysis of the source of the VCD signal reveals that the unusual structure of these binaphthyl compounds inherently leads to strong and robust VCD bands. Combined with linear transit calculations, our VCD studies allow for the determination of…
Vibrational circular dichroism spectroscopy for probing the expression of chirality in mechanically planar chiral rotaxanes
2020
Mechanically interlocked molecules can exhibit molecular chirality that arises due to the mechanical bond rather than covalent stereogenic units. Developing applications of such systems is made challenging by the absence of techniques for assigning the absolute configuration of products and methods to probe how the mechanical stereogenic unit influences the spatial arrangements of the functional groups in solution. Here we demonstrate for the first time that Vibrational Circular Dichroism (VCD) can be used to not only discriminate between mechanical stereoisomers but also provide detailed information on their (co)conformations. The latter is particularly important as these molecules are now…
Towards nonlocal density functionals by explicit modelling of the exchange-correlation hole in inhomogeneous systems
2013
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an accurate corresponding xc-potential even in difficult near-degeneracy situations such as molecular bond breaking. In particular we demand that: (1) the xc hole properly contains -1 electron, (2) the xc-potential has the asymptotic -1/r behavior outside finite systems and (3) the xc-potential has the correct step structure related to the derivative discontinuities of the xc-energy functional. None of the currently existing functionals satisfies all these re…
Observation of Photon Polarization in theb→sγTransition
2014
This Letter presents a study of the flavor-changing neutral current radiative $B^{\pm} \to K^{\pm}\pi^{\mp}\pi^{\pm}\gamma$ decays performed using data collected in proton-proton collisions with the LHCb detector at $7$ and $8\,$TeV center-of-mass energies. In this sample, corresponding to an integrated luminosity of $3\,\text{fb}^{-1}$, nearly $14\,000$ signal events are reconstructed and selected, containing all possible intermediate resonances with a $K^{\pm}\pi^{\mp}\pi^{\pm}$ final state in the $[1.1, 1.9]\,$GeV/$c^{2}$ mass range. The distribution of the angle of the photon direction with respect to the plane defined by the final-state hadrons in their rest frame is studied in interva…
An adaptive rectangular mesh administration and refinement technique with application in cancer invasion models
2022
We present an administration technique for the bookkeeping of adaptive mesh refinement on (hyper-)rectangular meshes. Our technique is a unified approach for h-refinement on 1-, 2- and 3D domains, which is easy to use and avoids traversing the connectivity graph of the ancestry of mesh cells. Due to the employed rectangular mesh structure, the identification of the siblings and the neighbouring cells is greatly simplified. The administration technique is particularly designed for smooth meshes, where the smoothness is dynamically used in the matrix operations. It has a small memory footprint that makes it affordable for a wide range of mesh resolutions over a large class of problems. We pre…
Simultaneous Separation of Antioxidants and Carbohydrates From Food Wastes Using Aqueous Biphasic Systems Formed by Cholinium-Derived Ionic Liquids
2019
project CICECO-Aveiro Institute of Materials, UID/CTM/50011/2019. Associate Laboratory for Green Chemistry-LAQV, FCT Ref. UID/QUI/50006/2019. POCI-01-0145-FEDER-016403. Investigator FCT project IF/00621/2015. Programa Mais Centro under project CENTRO-07-ST24-FEDER-002008. COMPETE: PEst-C/SAU/UI0709/2011. The food industry produces significant amounts of waste, many of them rich in valuable compounds that could be recovered and reused in the framework of circular economy. The development of sustainable and cost-effective technologies to recover these value added compounds will contribute to a significant decrease of the environmental footprint and economic burden of this industry sector. Acc…
Mind the gap—deficits in our knowledge of aspects impacting the bioavailability of phytochemicals and their metabolites—a position paper focusing on …
2015
This is an open access article under the terms of the Creative Commons Attribution-Non-Commercial-NoDerivs Licence.-- et al.
Effect of sodium borohydride and hydrogen peroxide pretreatments on soda pulping of sugar maple (Acer saccharum)
2021
For recovering value-added wood-based organic material prior to delignification, sodium borohydride (NaBH4) and hydrogen peroxide (H2O2) pretreatments under alkaline conditions were performed before soda pulping of sugar maple (Acer saccharum) chips with sodium hydroxide (NaOH). In this investigation, it was determined whether the pulp yield could be increased by partly stabilizing the hemicelluloses by these pretreatments, and simultaneously obtains lower pulp kappa numbers. The results indicated that when aiming to the same kappa numbers (i.e., kappa numbers 14.3-20.5), roughly 3% higher pulp yield could be achieved if the chips were pretreated with alkaline 0.5% NaBH4 solutions, compared…
GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra
2020
As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible. At the same time, the spectra resulting from these computations become increasingly more cumbersome to analyze. Here, we describe the GUI implementation into the Amsterdam Density Functional (ADF) software package of VCDtools, a toolbox that provides a user-friendly means to analyze VCD spectra. Key features are the use of the generalized coupled oscillator analysis methods, as well as an easy visualization of the atomic electric and magnetic transition dipole moments which together provide detailed insight in the origin of the VCD intensity. Using s…
First experimental study of photon polarization in radiative B0s decays.
2017
The polarization of photons produced in radiative $B^{0}_{s}$ decays is studied for the first time. The data are recorded by the LHCb experiment in $pp$ collisions corresponding to an integrated luminosity of 3fb$^{-1}$ at center-of-mass energies of $7$ and $8$TeV. A time-dependent analysis of the $B^{0}_{s} \to \phi \gamma$ decay rate is conducted to determine the parameter ${\mathcal{A}}^\Delta$, which is related to the ratio of right- over left-handed photon polarization amplitudes in $b \to s \gamma$ transitions. A value of ${\mathcal{A}}^\Delta=-0.98^{\,+0.46\,+0.23}_{\,-0.52\,-0.20}$ is measured. This result is consistent with the Standard Model prediction within two standard deviatio…