Search results for "theoretical"
showing 10 items of 11439 documents
An experimental and theoretical study of a heptacoordinated tungsten(VI) complex of a noninnocent phenylenediamine bis(phenolate) ligand
2018
Abstract [W(N2O2)(HN2O2)] (H4N2O2 = N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)-1,2-phenylenediamine) with a noninnocent ligand was formed by reaction of the alkoxide precursor [W(eg)3] (eg = the 1,2-ethanediolate dianion) with two equivalents of ligand. The phenol groups on one of the ligands are completely deprotonated and the ligand coordinates in a tetradentate fashion, whereas the other ligand is tridentate with one phenol having an intact OH group. The molecular structure, magnetic measurements, EPR spectroscopy, and density functional theory calculations indicate that the complex is a stable radical with the odd electron situated on the tridentate amidophenoxide ligand. The formal ox…
Type-2 intuitionistic fuzzy TODIM for intelligent decision-making under uncertainty and hesitancy
2022
AbstractThe classical TODIM considers the crisp numbers to handle the information. However, in a real-world applicative context, this information is bounded by noise and vagueness and hence uncertain. There are wide range of works in the literature which utilizes fuzzy sets to handle the uncertainty in the various dimensions. However, there is a constraint of hesitancy in such decision-making problems due to the involvement of various decision-makers. Also, in the TODIM method, decision-maker’s bounded rationality and psychological behavior are also taken into consideration which adds up the hesitation and considers the problem with higher dimension of uncertainty. There are various applica…
Promoting Cooperation between Educational Institutions and Workplaces : Models of Integrative Pedagogy and Connectivity Revisited
2020
This theoretical review reflects on the development and application of the Integrative Pedagogical model as well as the Connective model investigating the organisation of learning in the interface between educational institutions and workplaces. The article explores the aspects that these two models emphasise, and identifies similarities and differences between them. Key studies on these approaches were reviewed to accomplish the task. The review shows how integrative pedagogy takes the individual’s learning as its starting point and how educators can support students by encouraging them to combine theoretical knowledge, experience and self-regulation in learning. While this model is pedago…
Effects of UV Radiation and Diet on Polyunsaturated Fatty Acids in the Skin, Ocular Tissue and Dorsal Muscle of Atlantic Salmon (Salmo salar) Held in…
2010
Article published in Photochemistry and Photobiology, 86 (4): 909-919 JUL-AUG 2010 The effect of UV radiation (UVR) on juvenile Atlantic salmon (Salmo salar) was assessed by measuring the fatty acid (FA) profiles of muscle, dorsal and ventral skin, and ocular tissues following 4-month long exposures to four different UVR treatments in outdoor rearing tanks. Fish were fed two different diets (Anchovy- and Herring-oil based) that differed in polyunsaturated fatty acid (PUFA) concentrations. Anchovy-fed salmon had higher concentrations of ALA (alpha-linoleic acid; 18:3n-3), EPA (eicosapentaenoic acid; 20:5n-3) and DPA (docosapentaenoic acid, 22:5n-3) in their muscle tissues than fish fed the H…
Observation of the Early Structural Changes Leading to the Formation of Protein Superstructures.
2014
Formation of superstructures in protein aggregation processes has been indicated as a general pathway for several proteins, possibly playing a role in human pathologies. There is a severe lack of knowledge on the origin of such species in terms of both mechanisms of formation and structural features. We use equine lysozyme as a model protein, and by combining spectroscopic techniques and microscopy with X-ray fiber diffraction and ab initio modeling of Small Angle X-ray Scattering data, we isolate the partially unfolded state from which one of these superstructures (i.e., particulate) originates. We reveal the low-resolution structure of the unfolded state and its mechanism of formation, hi…
Reciprocal relations between autonomous motivation from self-determination theory and social cognition constructs from the theory of planned behavior…
2020
Objectives The present study examined reciprocal relations between autonomous motivation from self-determination theory (SDT) and constructs from the theory of planned behavior (TPB) in a sport injury context. Methods The study adopted a three-wave longitudinal cross-lagged panel design. Physical education students in China (N = 4414; Mage = 14.42, SD = 1.75) completed self-report measures of autonomous motivation, attitude, subjective norm, and perceived behavioral control with respect to sport injury prevention at baseline (T1) and at two follow-up occasions one (T2) and three (T3) months later. Proposed reciprocal relations between autonomous motivation and the TPB constructs controlling…
Author Correction: Evaluation of three methods for biomass estimation in small invertebrates, using three large disparate parasite species as model o…
2018
Invertebrate biomass is considered one of the main factors driving processes in ecosystems. It can be measured directly, primarily by weighing individuals, but more often indirect estimators are used. We developed two indirect and non-destructive approaches to estimate biomass of small invertebrates in a simple manner. The first one was based on clay modelling and the second one was based on image analysis implemented with open-source software. Furthermore, we tested the accuracy of the widely used geometric approximation method (third method). We applied these three different methods to three morphologically disparate model species, an acanthocephalan worm, a crustacean and a flatworm. To …
Thermodynamically driven self-assembly of pyridinearene to hexameric capsules
2019
Pyridinearene macrocycles have previously shown unique host–guest properties in their capsular dimers including endo complexation of neutral molecules and exo complexation of anions. Here, we demonstrate for the first time the formation of hydrogen bonded hexamer of tetraisobutyl-octahydroxypyridinearene in all three states of matter – gas phase, solution and solid-state. Cationic tris(bipyridine)ruthenium(II) template was found to stabilize the hexamer in gas phase, whereas solvent molecules do this in condensed phases. In solution, the capsular hexamer was found to be the thermodynamically favoured self-assembly product and transition from dimer to hexamer occurred in course of time. The …
Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
2014
Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristi…
Designing a graphics processing unit accelerated petaflop capable lattice Boltzmann solver: Read aligned data layouts and asynchronous communication
2016
The lattice Boltzmann method is a well-established numerical approach for complex fluid flow simulations. Recently, general-purpose graphics processing units (GPUs) have become available as high-performance computing resources at large scale. We report on designing and implementing a lattice Boltzmann solver for multi-GPU systems that achieves 1.79 PFLOPS performance on 16,384 GPUs. To achieve this performance, we introduce a GPU compatible version of the so-called bundle data layout and eliminate the halo sites in order to improve data access alignment. Furthermore, we make use of the possibility to overlap data transfer between the host central processing unit and the device GPU with com…