Search results for "functional"

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…

Zrównoważone wykorzystanie zasobów rolnictwa warunkiem wzrostu gospodarczego

2013

PAYMENT FOR ENVIRONMENTAL SERVICES FOR THE SUSTAINABLE DEVELOPMENT OF THE TERRITORY

2014

Over the last years the interest in environmental s ervices provided by forests has considerably grow. This situation, in developed countries, derive from risi ng demand of new goods and services tied to landsca pe use and leisure activities. These can be considered such as no woody products and they represent externalities produced by forest that, if suitably utilized, could produce value for the area and earn ings for people living near forests. From an economic point of view, at the aim of providing these services, it is necessary the introduction of a suitable payment sy stem or, in alternative, a situation in which posit ive externalities of landscape, in sync with other good s/service…

New Tool For Measuring Sustainable Development in Functional Urban Areas

2018

The article discusses the practical aspect of implementation of the idea of sustainable development in the EU Cohesion Policy in the 2014-2020 programming period in Poland. The objective of the study is to determine the relations between the idea of sustainable development and instruments of its implementation, and the identification of the scope of influence of Cohesion Policy tools on sustainable development of functional urban areas (FUA). The paper presents the author’s set of sustainable development indicators (SDI) and relevant analyses of their implementation in the financial and spatial aspect in 26 FUAs. Detailed analyses covered one of the new instruments of territorial developmen…

Integration of GMR sensors with different technologies

2016

Less than thirty years after the giant magnetoresistance (GMR) effect was described, GMR sensors are the preferred choice in many applications demanding the measurement of low magnetic fields in small volumes. This rapid deployment from theoretical basis to market and state-of-the-art applications can be explained by the combination of excellent inherent properties with the feasibility of fabrication, allowing the real integration with many other standard technologies. In this paper, we present a review focusing on how this capability of integration has allowed the improvement of the inherent capabilities and, therefore, the range of application of GMR sensors. After briefly describing the …

Case report: Remote neuromodulation with direct electrical stimulation of the brain, as evidenced by intra-operative EEG recordings during wide-awake…

2016

Letter to the editor; International audience

Observation ofηc(1S)andηc(2S)decays toK+K−π+π−π0in two-photon interactions

2011

We study the processes γγ→K_S^0K^±π^∓ and γγ→K^+K^-π^+π-π^0 using a data sample of 519.2fb^(-1) recorded by the BABAR detector at the PEP-II asymmetric-energy e^+e^- collider at center-of-mass energies near the Υ(nS) (n=2, 3, 4) resonances. We observe the η_c(1S), χ_(c0)(1P) and η_c(2S) resonances produced in two-photon interactions and decaying to K^+K^-π^+π^-π^0, with significances of 18.1, 5.4 and 5.3 standard deviations (including systematic errors), respectively, and report 4.0σ evidence of the χ_(c2)(1P) decay to this final state. We measure the η_c(2S) mass and width in K_S^0K^±π^∓ decays, and obtain the values m(η_c(2S))=3638.5±1.5±0.8  MeV/c^2 and Γ(η_c(2S))=13.4±4.6±3.2  MeV, wher…