Search results for "theoretical"
showing 10 items of 11439 documents
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…
JIMWLK and beyond: From concepts to observables
2016
Volume: 112 Host publication title: 6th International Conference on Physics Opportunities at an Electron-Ion Collider The Color Glass Condensate and its associated evolution equation, the JIMWLK equation have applications to many observables far beyond totally inclusive observables. The phenomenology is so rich that little has been done to explore beyond scaling behavior of correlators. We show first examples that exemplify the considerations necessary to access additional information both experimentally and theoretically and demonstrate that the Wilson line correlators appearing throughout make it imperative to consistently take into account that one is dealing with correlators of group el…
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
2017
Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The expe…
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…
Ohjaajien toiminta elintapamuutosten tukemisessa tyypin 2 diabeteksen ehkäisyn ryhmäohjauksessa
2016
The purpose of the study was to describe the supervisors’ action in the support of changing one’s living habits in two weight management groups in the type 2 diabetes prevention program. The data consists of 17 video-recorded 90-minute “Small decision a day” weight management group counselling sessions of two groups with 10 and 20 participants in the years 2004-2005. The supervisors’ talk was analyzed with the deductive analysis from five teaching perspectives including theirs beliefs, intentions and actions. The transtheoretical change model and the participants’ talk were analyzed with the inductive analysis. Quantitative methods were used to give more information about the counselling se…
Spin Crossover in Fe(II)–M(II) Cyanoheterobimetallic Frameworks (M = Ni, Pd, Pt) with 2-Substituted Pyrazines
2016
Discovery of spin-crossover (SCO) behavior in the family of Fe(II)-based Hofmann clathrates has led to a "new rush" in the field of bistable molecular materials. To date this class of SCO complexes is represented by several dozens of individual compounds, and areas of their potential application steadily increase. Starting from Fe(2+), square planar tetracyanometalates M(II)(CN)4(2-) (M(II) = Ni, Pd, Pt) and 2-substituted pyrazines Xpz (X = Cl, Me, I) as coligands we obtained a series of nine new Hofmann clathrate-like coordination frameworks. X-ray diffraction reveals that in these complexes Fe(II) ion has a pseudo-octahedral coordination environment supported by four μ4-tetracyanometallat…
A Particular Focus on the Prevalence of α- and β-Thalassemia in Western Sicilian Population from Trapani Province in the COVID-19 Era
2023
Thalassemia is a Mendelian inherited blood disease caused by α- and β-globin gene mutations, known as one of the major health problems of Mediterranean populations. Here, we examined the distribution of α- and β-globin gene defects in the Trapani province population. A total of 2,401 individuals from Trapani province were enrolled from January 2007 to December 2021, and routine methodologies were used for detecting the α- and β-globin genic variants. Appropriate analysis was also performed. Eight mutations in the α globin gene showed the highest frequency in the sample studied; three of these genetic variants represented the 94% of the total α-th…
Biographical Research: Inequality and Innovation
2016
European Sociological Association; This project of the Baltic-German University Liaison Office is supported by the German Academic Exchange Service (DAAD) with funds from the Foreign Office of the Federal Republic Germany
Text Linguistics and Classical Studies: Dressler and de Beaugrande’s Procedural Approach
2017
The work represents a significant scientific advancement on text linguistics from three different viewpoints. The first chapter provides an overview of the history of text linguistics from a broader perspective than usual, offering a complete reference framework. The second chapter presents the procedural approach to the study of text linguistics in a concise way, including a critical comparison with other perspectives. The third chapter constructs a very unusual bridge between theoretical linguistics and classical studies in that it takes a literary text in Latin from the early imperial period as its case study. This combination is rare, as theoretical linguists are usually oriented to mod…