Search results for "Function"
showing 10 items of 14432 documents
Switch in Relative Stability between cis and trans 2-Butene on Pt(111) as a Function of Experimental Conditions: A Density Functional Theory Study
2018
International audience; The adsorption of cis and trans 2-butenes on Pt(111) has been studied as a function of hydrogen coverage OH by means of calculations based on density functional theory (DFT) with the inclusion of dispersion forces. All hydrogen coverages have been considered, from 0 to 1.00 monolayer (ML). For each case, the di-sigma and pi adsorption geometries of the olefins have been compared at a surface coverage of theta(C4H8) = 0.11 ML. Calculations of the Gibbs free energies of these systems have identified the most stable 2-butene isomer (cis or trans) as a function of coverage, temperature, and pressure. In particular, focus was placed on two sets of conditions, namely, one …
A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.
2014
We report on how the transition from the bulk structure to the cluster-specific structure occurs in n-dodecanethiolate-protected gold clusters, Au(n)(SC12)m. To elucidate this transition, we isolated a series of Au(n)(SC12)m in the n range from 38 to ∼520, containing five newly identified or newly isolated clusters, Au104(SC12)45, Au(∼226)(SC12)(∼76), Au(∼253)(SC12)(∼90), Au(∼356)(SC12)(∼112), and Au(∼520)(SC12)(∼130), using reverse-phase high-performance liquid chromatography. Low-temperature optical absorption spectroscopy, powder X-ray diffractometry, and density functional theory (DFT) calculations revealed that the Au cores of Au144(SC12)60 and smaller clusters have molecular-like elec…
Depth-of-Field of the Accommodating Eye
2014
Our eyes project information from a three-dimensional world to a basically two-dimensional surface, corresponding to the photoreceptor plane in the retina. In theory, only one plane or surface of world can be in focus at one time. However, the eye exhibits a certain tolerance to out-of-focus images, a feature that is known as depth-of-focus (DOF). The corresponding distance range in which the objects are seen “clearly” is known as depth-of-field (DOFi). Although DOF and DOFi refer to an interval of distances or a dioptric range in the image and object space, respectively, both parameters define a similar concept and are usually interchangeable. This article will mainly refer to DOFi because…
Consequences of Discontinuing Knowledge Work Automation – Surfacing of Deskilling Effects and Methods of Recovery
2018
IS automation pervades business processes today. Thus, concerns have been raised about automation’s potential deskilling effects on knowledge workers. We conduct a revelatory case study about an IT service firm where a managerial decision was taken to discontinue a fixed assets management (FAM) software that provided seemingly effective automation of fixed assets accounting and reporting. We study how automation can result in latent deskilling that later becomes apparent when the system gets discontinued, causing disruptions in employees’ daily work and organizational processes. We also investigate how the employees and the company recover from this disruption by leveraging various coping s…
DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small‐diameter zigzag (4,0) carboxylated single‐walle…
2012
Linearly conjugated benzene rings (acenes), belt‐shaped molecules (cyclic acenes), and models of single‐walled carbon nanotubes (SWCNTs) with one carboxylic group at the open end were fully optimized at the B3LYP/6‐31G* level of theory. These models were selected to obtain some insight into the nuclear isotropic changes resulting from systematically increasing the basic building units of open‐tip‐monocarboxylated SWCNTs. In addition, the position of radial breathing mode (RBM), empirically correlated with the SWCNT diameter, was directly related with the radius of model cyclic acene rings. A regular convergence of selected structural, NMR, and Raman parameters with the molecular system size…
Speciation Studies of Bifunctional 3-Hydroxy-4-Pyridinone Ligands in the Presence of Zn2+ at Different Ionic Strengths and Temperatures
2019
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Influence of the symptoms of Attention Deficit Hyperactivity Disorder (ADHD) and comorbid disorders on functioning in adulthood
2014
Antecedentes: el TDAH es un trastorno crónico que afecta la adaptación sociopersonal. Los objetivos de este estudio fueron comprobar el funcionamiento adaptativo de adultos con TDAH en comparación a adultos sin el trastorno y analizar la influencia de la inatención e hiperactividad/impulsividad y de los trastornos comórbidos en este funcionamiento. Método: la muestra incluyó 77 adultos entre 17 y 24 años, 40 con un diagnóstico de TDAH subtipo combinado y 37 controles que cumplimentaron el Weiss Functional Impairment Scale, el Weiss Symptom Record y el Conners' Adult ADHD Rating Scale. Resultados: se encontraron diferencias significativas entre adultos con y sin TDAH en el funcionamiento fam…
Role of Chemerin in Cardiovascular Diseases.
2022
(1) Background: Obesity is closely connected to the pathophysiology of cardiovascular diseases (CVDs). Excess fat accumulation is associated with metabolic malfunctions that disrupt cardiovascular homeostasis by activating inflammatory processes that recruit immune cells to the site of injury and reduce nitric oxide levels, resulting in increased blood pressure, endothelial cell migration, proliferation, and apoptosis. Adipose tissue produces adipokines, such as chemerin, that may alter immune responses, lipid metabolism, vascular homeostasis, and angiogenesis. (2) Methods: We performed PubMed and MEDLINE searches for articles with English abstracts published between 1997 (when the first re…
Structural analyses in the study of behavior : From rodents to non-human primates
2022
Ajuts: J-BL's research was funded by Natural Sciences and Engineering Research Council of Canada (NSERC, Discovery Grant #: 2015-06034 to J-BL). MC, SA, and GC's research was funded by a grant from the University of Palermo, Italy. The term " structure " indicates a set of components that, in relation to each other, shape an organic complex. Such a complex takes on essential connotations of functionally unitary entity resulting from the mutual relationships of its constituent elements. In a broader sense, we can use the word " structure " to define the set of relationships among the elements of an emergent system that is not determined by the mere algebraic sum of these elements, but by the…