Search results for "functional"

A DFT Study of Linear Gold–Thiolate Superclusters Absorbing in the Therapeutic NIR Window

2015

A series of linear clusters up to an aspect ratio of 1:6, formed as multimers of smaller clusters with an icosahedral Au13(5+) core having an eight-electron superatom configuration, are computationally predicted to have a greatly enhanced size-dependent absorption in the near-infrared (NIR) region extending to the biologically important NIR window. A novel structural model is presented for the previously isolated thiol-stabilized Au54(SR)30 cluster, where the metal core is formed as a heterodimer of the cores of the known Au25(SR)18(-/0) and Au38(SR)24 clusters.

The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18– Nanocluster

2015

We present a density functional theory (DFT) investigation on the role of the anchor atom and ligand on the structural, electronic, and optical properties of the anionic Au25(XR)18– nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)2Ph). Substituting the anchor atom with other group 16 elements induces subtle changes in the Au–Au and Au–X bond lengths and polarization of the covalent bond. The changes in the electronic structure based on substituting both the anchor and R groups are presented through careful analysis of the density of states and theoretical determined optical spectra. We give a detailed side-by-side comparison into the structural, electronic, and optical properties of Au25(X…

The electronic structure of Ge9[Si(SiMe3)3]3-: a superantiatom complex.

2012

We report on the electronic structure of Ge(9)[Si(SiMe(3))(3)](3)(-). Systematic density functional theory analysis of the electronic shell structure of the cluster and its derivatives reveals that the Ge(9)[Si(SiMe(3))(3)](3)(-) and its neutral counterpart have electronic shells that can be explained using the superatom model. The ligand-core interaction of these complexes is distinctly different from previously identified gold, gallium, and aluminium superatom complexes, indicating an electron-donating rather than electron-withdrawing ligand. We modify the electron-counting rule for this case and introduce a simple picture for superatom and superantiatom complexes. Discussions comparing s…

Crystal Structures and Density Functional Theory Calculations of o-and p-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and aromatic i…

2013

The interplay of strong and weak hydrogen bonds, dipole–dipole interactions, and aromatic interactions of o- and p-nitroaniline derivatives was studied by combining crystal structure analysis and density functional theory (DFT) calculations. Crystal structures of four 2-nitroaniline derivatives, 2-((2-nitrophenyl)amino)ethyl methanesulfonate (1A), 2-((2-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (2A), N,N′-((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(2-nitroaniline) (3A), and N-(2-chloroethyl)-2-nitroaniline (4A), and crystal structures of three 4-nitroaniline derivatives, 2-((4-nitrophenyl)amino)ethyl methanesulfonate (1B), 2-((4-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (…

Social support in the workplace for physicians in specialization training

2018

ABSTRACT When becoming a specialist, learning-through-service plays a significant role. The workplace affords good opportunities for learning, but the service-learning period may also impose stress on phycisians in specialization training. In medical work, social support has proved to be a very important factor in managing stress. Social support may afford advantages also for learning and professional identity building. However, little was known about how social support is perceived by doctors in specialization training. This study aimed to understand the perceptions of physicians in specialization training regarding social support communication in their workplace during their learning-thro…

Trans-cranial MRI-guided Focused Ultrasound Surgery (tcMRgFUS): preliminary Italian (and world-first) experience at 1,5 Tesla (first 5 patient treate…

2015

Trans-cranial MRI-guided Focused Ultrasound Surgery (tcMRgFUS): preliminary Italian (and world-first) experience at 1,5 Tesla.

2015

PURPOSE: We present our preliminary results achieved with the first Italian installation of a trans-cranial MRI-guided Focused Ultrasound Surgery (tcMRgFUS) certified system for functional neurosurgery. Moreover, to our knowledge, this is the world-first tcMRgFUS system ever installed on a 1.5T MRI unit. Technical issues faced to achieve a safe and effective treatment will be discussed focusing on MR high-resolution live imaging and thermometry sequences optimization. METHOD AND MATERIALS: Patient enrollment was based on indication for functional neurosurgery and evidence of medication-refractory disease; a detailed medical history has been collected together with a complete clinical examin…

POST-THALAMOTOMY NEUROFUNCTIONAL FINDINGS ON PATIENTS TREATED WITH TRANS-CRANIAL MAGNETIC RESONANCE GUIDED FOCUSED ULTRASOUND SURGERY (TCMRGFUS): PRE…

2015

BACKGROUND AND PURPOSE: We present functional connectivity (FC) changes found in the very first patients treated with the first Italian installation of a trans-cranial MRI-guided Focused Ultrasound Surgery (tcMRgFUS) certified system for functional neurosurgery. TcMRgFUS is a promising new technique for non-invasive treatment of neurologic disorders such as Essential Tremor, tremor associated to Parkinson's Disease and Neuropathic Pain. TcMRgFUS is able to focally target and destroy specific regions in the brain through intact skull, by using a high intensity focused ultrasound beam. Resting state functional Magnetic Resonance Imaging (RS-fMRI) analyses focuses on spontaneous low frequency …

Lukion historian opettajien käsityksiä esseen arviointiin vaikuttavista piirteistä

2021

Artikkelissa tarkastellaan lukion historian opettajien käsityksiä aineistopohjaisen esseen arvioinnista ja siihen vaikuttavista piirteistä tiedonalan tekstitaitojen näkökulmasta. Aineisto koostuu opettajien ryhmähaastatteluista ja lukiolaisten kirjoittamista aineistopohjaisista esseistä. Haastattelut analysoitiin laadullisen sisällönanalyysin avulla ja esseiden kielellisiä piirteitä systeemis-funktionaalisen kieliteorian avulla. Analyysissä keskityttiin opettajien arvostamiin esseen piirteisiin ja niiden kielellisiin toteumiin. Opettajien arvostamissa piirteissä korostuivat erityisesti sisältötiedon hallinta sekä tehtävänannon noudattaminen. Aineiston käyttöön ja opiskelijan omaan pohdintaa…

Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation

2019

In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The as-synthesized samples were characterized using X-ray diffraction, Rietveld refinement, field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and photoluminescence (PL) spectroscopy. To complement and rationalize the experimental results, first-principles calculations, at the density functional theory level, have been performed to analyze the band structure and density of states. In addition, a theoretical method based on the calculations of surface energie…