Search results for " Function"
showing 10 items of 9395 documents
Course and Predictors of Pain and Physical Functioning in Patients with Hip Osteoarthritis: Systematic Review and Meta-Analysis
2016
Objective: To systematically summarize the literature on: (i) the course of pain and physical functioning; and (ii) predictors of deterioration of pain and physical functioning in patients with osteoarthritis of the hip. Methods: A literature search was conducted in PubMed, CINAHL, Embase, PsychINFO and SPORTDiscus up to July 2015. Meta-analyses and qualitative data syntheses were performed. Results: Eleven of the 15 included studies were of high quality. With regard to the course of pain and physical functioning, high heterogeneity was found across studies (I2 >71%) and within study populations (reflected by large standard deviations of change scores). Therefore, the course of pain and phy…
A fuzzy parameter to characterize the uncertainty in the plant layout design
2015
The present work aims at proposing a methodology able to return a single parameter that synthesizes the aspects characterizing the layout design problem that the analyst translates into requests of closeness and distance among departments. In order to consider the uncertainty of the problem, closeness and distance requests are expressed by means of fuzzy numbers and a weight fuzzy function modules the importance of the aspects by allowing the analyst to express his/her priorities on the basis of the specific decisional context. The weight function is characterized by the presence of a threshold value that makes the method non compensative. The hypothesis herein assumed is that, when the dis…
Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations
2017
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…
Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13–81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2
2023
Single Atom Catalysts (SACs) have shown that the miniaturization of the active site implies new phenomena like dynamic charge transfer between isolated metal atoms and the oxide. To obtain direct proof of this character is challenging, as many experimental techniques provide averaged properties or have limitations with poorly conductive materials, leaving kinetic measurements from catalytic testing as the only reliable reference. Here we present an integrated Density Functional Theory-Microkinetic model including ground and metastable states to address the reactivity of Pt1/CeO2 for CO oxidation. Our results agree with experimentally available kinetic data in the literature and show that CO…
Platformed Interactions: How Social Media Platforms Relate to Candidate–Constituent Interaction During Finnish 2015 Election Campaigning
2020
Interaction between candidates and constituents via social media is a well-studied domain. The article takes this research further through a synthesis with platform studies, emerging scholarship that applies a critical perspective to the role of digital platforms in society. Examination of candidate–constituent interaction via Twitter and Facebook during the 2015 Finnish parliamentary elections revealed that the types of interaction differ between the two platforms: Facebook was used for formal campaigning and for praising and expressing support, while Twitter was utilized for information and for seeking and sharing opinions. An additional finding is that interaction approaches may be plat…
.Single-Ion Magnetic Behaviour in an Iron(III) Porphyrin Complex: A Dichotomy Between High Spin and 5/2-3/2 Spin Admixture
2020
International audience; A mononuclear iron(III) porphyrin compound exhibiting unexpectedly slow magnetic relaxation, which is a characteristic of single-ion magnet behaviour, is reported. This behaviour originates from the close proximity (approximate to 550 cm(-1)) of the intermediate-spinS=3/2 excited states to the high-spinS=5/2 ground state. More quantitatively, although the ground state is mostlyS=5/2, a spin-admixture model evidences a sizable contribution (approximate to 15 %) ofS=3/2 to the ground state, which as a consequence experiences large and positive axial anisotropy (D=+19.2 cm(-1)). Frequency-domain EPR spectroscopy allowed them(S)= |+/- 1/2⟩->|+/- 3/2&Rig…
Transcranial Magnetic Stimulation Trains at 1 Hz Frequency of the Right Posterior Parietal Cortex Facilitate Recognition Memory
2021
Neuroimaging, neuropsychological, and brain stimulation studies have led to contrasting findings regarding the potential roles of the lateral parietal lobe in episodic memory. Studies using brain stimulation methods reported in the literature do not offer unequivocal findings on the interactions with stimulation location (left vs. right hemisphere) or timing of the stimulation (encoding vs. retrieval). To address these issues, active and sham 1 Hz repetitive transcranial magnetic stimulation (rTMS) trains of 600 stimuli were applied over the right or left posterior parietal cortex (PPC) before the encoding or before the retrieval phase of a recognition memory task of unknown faces in a grou…
Normalized Solutions to the Fractional Schrödinger Equation with Potential
2023
AbstractThis paper is concerned with the existence of normalized solutions to a class of Schrödinger equations driven by a fractional operator with a parametric potential term. We obtain minimization of energy functional associated with that equations assuming basic conditions for the potential. Our work offers a partial extension of previous results to the non-local case.