Search results for " Functional"
showing 10 items of 1811 documents
Symmetry of minimizers with a level surface parallel to the boundary
2015
We consider the functional $$I_\Omega(v) = \int_\Omega [f(|Dv|) - v] dx,$$ where $\Omega$ is a bounded domain and $f$ is a convex function. Under general assumptions on $f$, G. Crasta [Cr1] has shown that if $I_\Omega$ admits a minimizer in $W_0^{1,1}(\Omega)$ depending only on the distance from the boundary of $\Omega$, then $\Omega$ must be a ball. With some restrictions on $f$, we prove that spherical symmetry can be obtained only by assuming that the minimizer has one level surface parallel to the boundary (i.e. it has only a level surface in common with the distance). We then discuss how these results extend to more general settings, in particular to functionals that are not differenti…
Effect of H Adsorption on the Magnetic Properties of an Fe Island on a W(110) Surface
2019
<p>Low-dimensional materials, such as ultrathin films, nanoislands and wires, are actively being researched due to their interesting magnetic properties and possible technological applications for example in high density data storage. Results of calculations of an Fe nanoisland on a W(110) support are presented here with particular focus on the effect of hydrogen adsorption on its magnetic properties. This is an important consideration since hydrogen is present even under ultra-high vacuum conditions. The calculations are based on density functional theory within the generalized gradient approximation. The adsorption of H atoms is found to strongly decrease the magnetic moment of the …
The electronic and atomic structure of SrTiO3, BaTiO3, and PbTiO3(001) surfaces: Ab initio DFT/HF hybrid calculations
2005
In our first-principles study, the electronic properties of the (001) surfaces of three key perovskite crystals, namely SrTiO"3 (STO), BaTiO"3 (BTO), and PbTiO"3 (PTO), have been calculated by means of the density functional theory (DFT) using the exchange-correlation functional containing ''hybrid'' of the non-local Hartree-Fock (HF) exchange, DFT exchange, and Generalized Gradient Approximation (GGA) correlation functionals, commonly known as B3PW. Such a technique allows us to get the optical bulk band gap very close to experiment unlike previous calculations of perovskites. Special attention is paid to careful calculations of the surface rumpling and change of the distances between thre…
α-d-Glucopyranose Adsorption on a Pd30 Cluster Supported on Boron Nitride Nanotube
2016
Boron nitride nanotube (BNNT) as an innovative support for carbohydrate transformation processes was evaluated, using density functional theory. The α-d-glucopyranose adsorption on a Pd30 cluster, supported on BNNT, was used to check both the local activity of topologically different metallic sites and the effects of the proximity of the BNNT surface to the same metallic sites. Detailed geometrical and electronic analyses performed on Pd30/BNNT and α-d-glucopyranose/Pd30/BNNT systems were discussed. It was observed that the deposition of the Pd30 cluster onto the BNNT support gives rise to an electronic rearrangement, determining a charge transfer from the support to the adsorbed metal clus…
The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods
2017
The inhibition of water and glycerol permeation via human aquaglyceroporin-3 (AQP3) by gold(iii) complexes has been studied by stopped-flow spectroscopy and, for the first time, its mechanism has been described using molecular dynamics (MD), combined with density functional theory (DFT) and electrochemical studies. The obtained MD results showed that the most effective gold-based inhibitor, anchored to Cys40 in AQP3, is able to induce shrinkage of pores preventing glycerol and water permeation. Moreover, the good correlation between the affinity of the Au(iii) complex to Cys binding and AQP3 inhibition effects was highlighted, while no influence of the different oxidative character of the c…
Resting-State Functional Magnetic Resonance Imaging for Brain Tumor Surgical Planning: Feasibility in Clinical Setting.
2019
The aim of this study was to introduce resting-state functional magnetic resonance imaging (rest-fMRI) capability for brain tumor surgical planning. rest-fMRI is an emerging functional neuroimaging technique potentially able to provide new insights into brain physiology and to provide useful information regarding brain tumors in preoperative and postoperative settings. rest-fMRI evaluates low-frequency fluctuations in the blood oxygen level–dependent signal while the subject is at rest during magnetic resonance imaging examination. Multiple resting-state networks have been identified, including the somatosensory, language, and visual networks, which are of primary importance for surgical pl…
Challenges concerning argumentative writing in a second language context
2018
The current study is based on parts of the data collected in a quasi-experiment conducted in four English classes of Norwegian upper secondary school students. The purpose of the quasi-experiment was to explore whether a teaching intervention based on systemic functional linguistics and genre-pedagogy would support students in improving their competence in writing argumentative texts in English. The improvement was measured by comparing evaluations of pre-and post-tests. The current study investigates what seemed to be the main challenges for Norwegian students concerning this type of genre in a second language context based on the pre-tests and the evaluations of the pre-tests. The most ch…
Effect of donor substituents on thermally activated delayed fluorescence of diphenylsulfone derivatives
2019
This research was funded by the European Social Fund according to the activity ‘Improvement of researchers’ qualification by implementing world-class R&D projects’ of Measure No. 09.3.3-LMT-K-712. DG acknowledges to the ERDF PostDoc project No. 1.1.1.2/VIAA/1/16/177;
Toxicological assessment of mesoporous silica particles in the nematode Caenorhabditis elegans
2018
[EN] Here we report the toxicological evaluation of mesoporous silica particles (MSPs) in the nematode C. elegans. Specifically, we have investigated the effect of bare micro- (M0) and nano-sized (N0) MSPs, and their corresponding functionalized particles with a starch derivative (Glu-N) (M1 and N1, respectively) on C. elegans ageing parameters. The toxicity of MSPs, their impact on C. elegans lifespan, movement capacity, progeny and ability to survive upon exposure to acute oxidative stress were assessed. This study demonstrated that both size particles assayed (M0 and N0), labeled with rhodamine and monitored through fluorescence microscopy, are ingested by the nematode. Moreover, toxicit…
Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications
2021
This research was funded by the Latvian Scientific Council grant LZP-2018/2-0083. Institute of Solid State Physics, University of Latvia, as the Center of Excellence, has received funding from the European Union's Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2.