Search results for " Functional"
showing 10 items of 1811 documents
The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper
2016
We investigate the changes in grain boundary sliding (GBS) and intergranular decohesion in copper (Cu), due to the inclusion of bismuth (Bi), lead (Pb) and silver (Ag) substitutional impurity atoms at a $\Sigma$5 (0 1 2) symmetric tilt grain boundary (GB), using a first-principles concurrent multiscale approach. We first study the segregation behavior of the impurities by determining the impurity segregation energy in the vicinity of the GB. We find that the energetically preferred sites are on the GB plane. We investigate the intergranular decohesion of Cu by Bi and Pb impurities and compare this to the effect of Ag impurities by considering the work of separation, $W_s$ and the tensile st…
Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering
2005
Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations.
An adventurous learning journey : Physiotherapists’ conceptions of learning and integrating cognitive functional therapy into clinical practice
2022
© 2020 Informa UK Limited, trading as Taylor & Francis Group Background: Recent low back pain guidelines recommend a BPS approach to the management of disabling low back pain. However, the most effective way of teaching physiotherapists to implement these approaches remains unknown. The present qualitative study aimed to explore physiotherapists’ conceptions of learning and integrating Cognitive Functional Therapy (CFT) into clinical practice in Finnish primary health care. Methods: We interviewed 22 physiotherapists, who participated in four to six days of CFT workshops. A phenomenographic approach was used to explore the variation in the physiotherapists’ conceptions of this process. Resu…
A Homoleptic Alkynyl‐Ligated [Au13Ag16L24]3‐ Cluster as a Catalytically Active Eight‐Electron Superatom
2021
A brand new alkynylated cluster [Au 13 Ag 16 (C 10 H 6 NO) 24 ] 3- is prepared by NaBH 4 mediated reduction method. The AuAg clusters are confirmed by various sophisticated characterization techniques. It manifested the unique metal framework of “Au center @Ag 12 @Au 12 Ag 4 ” is protected by 24 atypical alkyne ligands L (L = C 10 H 6 NO). The ligands were found to construct a unique type of motif L-(Ag)-Au-(Ag)-L at the cluster interface, where, the alkyne (C≡C) group of each L was linked by sharing an Au atom through the σ bonds and each C≡C group was discretely connected to chemically different Ag atom (Ag icosahedral /Ag cap ) through π bonds. The electronic and optical properties of [A…
The combined effect of lower extremity function and cognitive performance on perceived walking ability among older people : a 2-year follow-up study
2018
Background We studied the combined effects of cognitive performance and lower extremity function on self-reported walking modifications and walking difficulty and on self-reported walking difficulty incidence over a 2-year follow-up. Methods A total of 848 community-dwelling older people aged 75-90 years participated at baseline, 816 at the 1-year follow-up, and 761 at the 2-year follow-up. Baseline lower extremity function was measured with the Short Physical Performance Battery (<10 vs. ≥10) and cognitive performance with the Mini-Mental State Examination (<24 vs. ≥24). Difficulty in walking 2 km was self-reported and categorized into no difficulties, no difficulties but walking modificat…
Kompleksy metali przejściowych z zasadami Lewisa jako prekursory katalizatorów polimeryzacji olefin. Cz. II. Postęp w komputerowym projektowaniu kata…
2001
Dokonano przeglądu prac dotyczących komputerowego projektowania katalizatorów do polimeryzacji olefin z punktu widzenia wpływu katalizatorów na przebieg tego procesu. Omówiono osiągnięcia w teoretycznym przewidywaniu katalitycznych właściwości kompleksów metali przejściowych, które dokonały się dzięki zrozumieniu mechanizmu polimeryzacji, charakteru centrów aktywnych, przyczyn aktywności takich katalizatorów oraz roli poszczególnych ich składników. Przedstawiono również zagadnienia, na których prawdopodobnie skupią się obecne i przyszłe prace teoretyczne w dziedzinie polimeryzacji koordynacyjnej (rola kokatalizatorów i zasad Lewisa dodawanych do układów katalitycznych, wpływ warunków doświa…
Functional structure of European forest beetle communities is enhanced by rare species
2022
Biodiverse communities have been shown to sustain high levels of multifunctionality and thus a loss of species likely negatively impacts ecosystem functions. For most taxa, however, roles of individual species are poorly known. Rare species, often most likely to go extinct, may have unique traits and functional roles. Alternatively, rare species may be functionally redundant, such that their loss would not disrupt ecosystem functions. We quantified the functional role of rare species by using captures of wood-living (saproxylic) beetle species, combined with recent databases of morphological and ecological traits, from three regions in central and northern Europe. Using a rarity index based…
Calculation of magnetic coupling constants with hybrid density functionals
2013
The currently available computational methods for the calculation of magnetic coupling constants with density functional theory have been reviewed. These methods include modern approximations to the exchangecorrelation functional, such as hybrid, range-separated and double-hybrid functionals, as well as approaches to treat the severe spin symmetry problems encountered in density functional calculations of magnetic interactions. In addition to the commonly used unrestricted Kohn–Sham formalism, density functional methods based on multireference wave functions and ensemble densities are also discussed. Performance of these models based on various studies has been summarized. The results indic…
Direct detection of 17O NMR in [Gd(DOTA)]- by NMR Spectroscopy
2015
The 17O NMR spectrum of the non-coordinated carboxyl oxygen in the GdIII-DOTA (DOTA = tetraazacyclododecanetetraacetic acid) complex has been observed experimentally. Its line width is essentially unaffected by paramagnetic relaxation due to gadolinium, and is only affected by the quadrupole pathway. The results are supported by the relevant parameters (hyperfine and quadrupole coupling constants) calculated by relativistic DFT methods. This finding opens up new avenues for investigating the structure and reactivity of paramagnetic GdIII complexes used as contrast agents in magnetic resonance imaging.
La percepción de la funcionalidad familiar. Confirmación de su estructura bifactorial (The perception of the family functionality. Confirmation of it…
2012
Valid, reliable and easy-to-use instruments are required for the assessment of family functionality. The present study confirms the two-factor structure of a 23-item family Functionality Scale, providing indices of reliability and external validity in a sample of 185 families with teenage children. Parent discrepancy is analyzed, and the statistical descriptors of this variable are presented in the two dimensions that constitute the scale: Facilitator and Disturber. The instrument is useful for assessing functionality and for calculating parental discrepancy in the perception of family life, which is also an indicator of functionality.