Search results for "functional"
showing 10 items of 4822 documents
Organocatalytic Enantioselective Vinylogous Henry Reaction of 3,5-Dimethyl-4-nitroisoxazole with Trifluoromethyl Ketones
2017
The enantioselective vinylogous Henry reaction of 3,5-dimethyl-4-nitroisoxazole with trifluoromethyl ketones employing a bifunctional squaramide organocatalyst has been developed. A series of isoxazole bearing trifluoromethyl-substituted tertiary alcohols, 2-substituted (R)-1,1,1-trifluoro-3-(3-methyl-4-nitroisoxazol-5-yl)propan-2-ols, were obtained under these mild reaction conditions in good yields and moderate to good enantioselectivities
An experimental and theoretical study of a heptacoordinated tungsten(VI) complex of a noninnocent phenylenediamine bis(phenolate) ligand
2018
Abstract [W(N2O2)(HN2O2)] (H4N2O2 = N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)-1,2-phenylenediamine) with a noninnocent ligand was formed by reaction of the alkoxide precursor [W(eg)3] (eg = the 1,2-ethanediolate dianion) with two equivalents of ligand. The phenol groups on one of the ligands are completely deprotonated and the ligand coordinates in a tetradentate fashion, whereas the other ligand is tridentate with one phenol having an intact OH group. The molecular structure, magnetic measurements, EPR spectroscopy, and density functional theory calculations indicate that the complex is a stable radical with the odd electron situated on the tridentate amidophenoxide ligand. The formal ox…
Strictly correlated electrons approach to excitation energies of dissociating molecules
2019
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density functional theory of so-called strictly correlated electrons (SCE). We map out the full two-particle wave function for a wide range of bond distances and interaction strengths and obtain analytic results for the two-particle states and eigenenergies in various limits of strong and weak interactions, and in the limit of large bond distance. We then study the so-called Hartree-exchange-correlation (Hxc) kernel of time-dependent density functional theory which is a key ingredient in calculating excitation energies. We study an approximation b…
Extensions of representable linear functionals to unitized quasi *-algebras
2013
This paper starts from noting that, under certain conditions, *-representability and extensibility to the unitized *-algebra of a positive linear functional, defined on a *-algebra without unit, are equivalent. Here some conditions for the equivalence of the same concepts for a hermitian linear functional defined on a quasi *-algebra $(\A,\Ao)$ without unit are given. The approach is twofold: on the one hand, conditions for the equivalence are exhibited by introducing a condition for the *- representability of the extension of a *-representable functional to the unitized quasi *-algebra, on the other hand a *-representable extension to the unitization of a hermitian linear functional by mea…
Physical Performance During the Menopausal Transition and the Role of Physical Activity
2020
Abstract Background To examine longitudinal changes in physical performance during the menopausal transition and the role of physical activity (PA) in these changes. Methods Based on follicle-stimulating hormone levels and bleeding diaries, women (47–55 years) were classified as early (n = 89) and late perimenopausal (n = 143) and followed prospectively until postmenopausal status, with mean duration of 17.5 and 13.8 months, respectively. Physical performance was measured by handgrip force, knee extension torque, vertical jumping height, maximal walking speed, and 6-minute walking distance. Physical activity was self-reported and categorized as inactive, low, medium, and high. Longitudinal …
Physiotherapists’ validating and invalidating communication before and after participating in brief cognitive functional therapy training : Test of c…
2021
Objective The aim of this study was to investigate physiotherapists’ validating and invalidating communication, before and after brief Cognitive Functional Therapy (CFT) training that included a session on validation skills. Associations between validation/invalidation and the characteristics of the interviews and physiotherapists were also explored. Methods Eighteen physiotherapists treating patients with low back pain participated in the study. The study had a within-group design in which validation and invalidation for physiotherapists were rated before and after training using a reliable observational scale. We also collected data on interview length and physiotherapists’ and patients’ …
A systematic review of functional numeracy measures for 9–12 -year-olds: Validity and reliability evidence
2023
This systematic review aimed to summarize the characteristics and the measurement properties of functional numeracy measures developed for use by teachers among 9–12-year-old children with or without mathematical learning difficulties. A systematic search from five databases was conducted based on pre-defined criteria. PRISMA guidelines were followed for reporting the results. The terminology and classification of measurement properties adopted by the COSMIN taxonomy was used. Twenty-one studies of 18 measures met the inclusion criteria. Most of the identified measures did not report on several measurement properties due to incomplete or missing psychometric data. Knowledge of Mathematical …
Drying process strongly affects probiotics viability and functionalities
2015
International audience; Probiotic formulations are widely used and are proposed to have a variety of beneficial effects, depending on the probiotic strains present in the product. The impact of drying processes on the viability of probiotics is well documented. However, the impact of these processes on probiotics functionality remains unclear. In this work, we investigated variations in seven different bacterial markers after various desiccation processes. Markers were composed of four different viability evaluation (combining two growth abilities and two cytometric measurements) and in three in vitro functionalities: stimulation of IL-10 and IL-12 production by PBMCs (immunomodulation) and…
Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
2014
Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristi…
Sustaining Attention for a Prolonged Duration Affects Dynamic Organizations of Frequency-Specific Functional Connectivity
2020
Sustained attention encompasses a cascade of fundamental functions. The human ability to implement a sustained attention task is supported by brain networks that dynamically formed and dissolved through oscillatory synchronization. The decrement of vigilance induced by prolonged task engagement affects sustained attention. However, little is known about which stage or combinations are affected by vigilance decrement. Here, we applied an analysis framework composed of weighted phase lag index (wPLI) and tensor component analysis (TCA) to an EEG dataset collected during 80 min sustained attention task to examine the electrophysiological basis of such effect. We aimed to characterize the phase…