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Academic literature on the topic 'DFT Framework'

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Published: 6 September 2023

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Journal articles on the topic "DFT Framework"

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Chattaraj, Pratim Kumar, and Santanab Giri. "Electrophilicity index within a conceptual DFT framework." Annual Reports Section "C" (Physical Chemistry) 105 (2009): 13. http://dx.doi.org/10.1039/b802832j.

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Palos, Etienne, Saswata Dasgupta, Eleftherios Lambros, and Francesco Paesani. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry." Chemical Physics Reviews 4, no. 1 (March 2023): 011301. http://dx.doi.org/10.1063/5.0129613.

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Density functional theory (DFT) has been applied to modeling molecular interactions in water for over three decades. The ubiquity of water in chemical and biological processes demands a unified understanding of its physics, from the single molecule to the thermodynamic limit and everything in between. Recent advances in the development of data-driven and machine-learning potentials have accelerated simulation of water and aqueous systems with DFT accuracy. However, anomalous properties of water in the condensed phase, where a rigorous treatment of both local and non-local many-body (MB) interactions is in order, are often unsatisfactory or partially missing in DFT models of water. In this review, we discuss the modeling of water and aqueous systems based on DFT and provide a comprehensive description of a general theoretical/computational framework for the development of data-driven many-body potentials from DFT reference data. This framework, coined MB-DFT, readily enables efficient many-body molecular dynamics (MD) simulations of small molecules, in both gas and condensed phases, while preserving the accuracy of the underlying DFT model. Theoretical considerations are emphasized, including the role that the delocalization error plays in MB-DFT potentials of water and the possibility to elevate DFT and MB-DFT to near-chemical-accuracy through a density-corrected formalism. The development of the MB-DFT framework is described in detail, along with its application in MB-MD simulations and recent extension to the modeling of reactive processes in solution within a quantum mechanics/MB molecular mechanics (QM/MB-MM) scheme, using water as a prototypical solvent. Finally, we identify open challenges and discuss future directions for MB-DFT and QM/MB-MM simulations in condensed phases.
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Nazarian, Dalar, P. Ganesh, and David S. Sholl. "Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks." Journal of Materials Chemistry A 3, no. 44 (2015): 22432–40. http://dx.doi.org/10.1039/c5ta03864b.

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Wang, Yong, Jiangfeng Yang, Zhengjie Li, Zhuoming Zhang, Jinping Li, Qingyuan Yang, and Chongli Zhong. "Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions." RSC Advances 5, no. 42 (2015): 33432–37. http://dx.doi.org/10.1039/c5ra04791a.

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Using a dispersion-corrected density functional theory (DFT-D) method, this work shows that Ni3(BTC)2 can be potentially considered as promising adsorbent for O2/N2 separation with easier deoxygenation.
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Li Wei, Li Wei, and Bing-Wu Fang Li Wei. "Safety Analysis Method of Mixed Failure Model using Temporal Bayesian Network." 網際網路技術學刊 23, no. 4 (July 2022): 727–34. http://dx.doi.org/10.53106/160792642022072304008.

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<p>Dynamic Fault Tree (DFT) is used widely in the community of reliability and safety analysis of a complex system. DFT is a high-level modeling language lacking formal semantics, so we need to convert it to a mathematical model to analyze. The conventional analysis method can only solve the DFT with discrete or exponential distribution, but not the DFT with mixed distributions. To this end, we first propose a TBN framework to represent the DFT with mixed failure distribution by extending the BN and introduce Dirac delta functions and unit-step functions into the framework to represent the logical relationship and temporal relationship between the nodes, respectively. To run the standard BN inference algorithm over TBN, we fit the failure distribution of the nodes by using k-piece and n-degree polynomials. We then propose a transformation method from DFT to TBN and prove the equivalence of the transformation. Finally, the analysis of the DFT model of the X2000 avionics system shows that our approach can effectively analyze the reliability of mixed distribution failure models. Moreover, the accuracy and efficiency of the analysis are significantly better than current mainstream methods.</p> <p>&nbsp;</p>
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Soto-Quiros, Pablo. "A Parallel Framework with Block Matrices of a Discrete Fourier Transform for Vector-Valued Discrete-Time Signals." Scientific World Journal 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/348517.

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This paper presents a parallel implementation of a kind of discrete Fourier transform (DFT): the vector-valued DFT. The vector-valued DFT is a novel tool to analyze the spectra of vector-valued discrete-time signals. This parallel implementation is developed in terms of a mathematical framework with a set of block matrix operations. These block matrix operations contribute to analysis, design, and implementation of parallel algorithms in multicore processors. In this work, an implementation and experimental investigation of the mathematical framework are performed using MATLAB with the Parallel Computing Toolbox. We found that there is advantage to use multicore processors and a parallel computing environment to minimize the high execution time. Additionally, speedup increases when the number of logical processors and length of the signal increase.
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Chermak, E., B. Mussard, J. G. Ángyán, and P. Reinhardt. "Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework." Chemical Physics Letters 550 (October 2012): 162–69. http://dx.doi.org/10.1016/j.cplett.2012.08.073.

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Srivastava, D. J., P. Florian, J. H. Baltisberger, and P. J. Grandinetti. "Correlating geminal 2JSi–O–Si couplings to structure in framework silicates." Physical Chemistry Chemical Physics 20, no. 1 (2018): 562–71. http://dx.doi.org/10.1039/c7cp06486a.

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Gao, Yi, Xiaojun Wu, and Xiao Cheng Zeng. "Designs of fullerene-based frameworks for hydrogen storage." J. Mater. Chem. A 2, no. 16 (2014): 5910–14. http://dx.doi.org/10.1039/c3ta13426a.

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MORBEC, J. M., and K. CAPELLE. "EXACT AND APPROXIMATE RELATIONS FOR THE SPIN-DEPENDENCE OF THE EXCHANGE ENERGY IN HIGH MAGNETIC FIELDS." International Journal of Modern Physics B 23, no. 12n13 (May 20, 2009): 3004–8. http://dx.doi.org/10.1142/s0217979209062712.

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The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, Ex[n↑,n↓,j↑,j↓]. Within the framework of density-functional theory (DFT), we show that the dependence of this functional on the four densities can be fully reconstructed from either of two extreme limits: a fully polarized system or a completely unpolarized system. Reconstruction from the limit of an unpolarized system yields a generalization of the Oliver-Perdew spin scaling relations from spin-DFT to current-DFT. Reconstruction from the limit of a fully polarized system is used to derive the high-field form of the local-spin-density approximation to current-DFT and to magnetic-field DFT.
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Dissertations / Theses on the topic "DFT Framework"

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Bagdžiūnas, Gintautas. "Synthesis, Structural and Association studies of Chiral Supramolecular Tectones Based on Bicyclo[3.3.1]nonane Framework." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2012. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2012~D_20121227_090127-82609.

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The supramolecular chemistry of assemblies composed of a limited or infinite number of the molecular tectons interacting with each other via noncovalent interactions was investigated with a special emphasize on the chirality of the building blocks. The following objectives were pursued in this work: 1) to determine the electronic structure of both conformationally rigid and labile chiral bicyclo[3.3.1]nonane compounds, the mutual orientation and distance of the chromophores and its impact on chiroptical properties, 2) to study the influence of chirality and structure of palladacycle and trisubstituted compounds, containing external bicyclo[3.3.1]nonanyl- and aromatic fragments of different size on the formation of various supramolecular structures. The chiral bicyclo[3.3.1]nonane compounds with chromophores of different electronic nature were synthesized. The possibilities of exciton interaction and charge transfer phenomena were studied in the obtained molecules. The influence of chirality and structure of trisubstituted compounds containing external bicyclo[3.3.1]nonanyl- and aromatic fragments of different size on supramolecular association in solution and on the surface was investigated. In solution, the trisubstituted compounds exist in the form of nanoparticles with regular supramolecular structure. It was shown that the V-shaped chiral and racemic dialkynbicyclo[3.3.1]nonenyl- ligands having coordinating pyridine moiety, form rhomb-shaped palladacycle. The racemic and... [to full text]
Supramolekulinė chemija – tyrimų kryptis, nagrinėjanti struktūras, sudarytas iš riboto ir neriboto skaičiaus molekulių (tektonų), sąveikaujančių tarpusavyje silpnosiomis nekovalentinėmis sąveikomis. Žinoma, kad medžiagų savybės užkoduotos ne tik molekulių struktūroje, bet ir jų tarpusavio išsidėstyme. Savo ruožtu, chirališkumas yra vienas iš faktorių, leidžiančių vienoms molekulėms atpažinti kitas. Pagrindiniai disertacijos tikslai: nustatyti 1) chiralinių, konformaciškai suvaržytų bei labilių junginių, turinčių biciklo[3.3.1]nonano fragmentą, chromoforų prigimties, tarpusavio orientacijos ir atstumo įtaką chiroptinėms savybėms, 2) chiralinių tripakeistų aromatinių, turinčių biciklo[3.3.1]nonano pakaitus, ir kompleksinių paladžiociklinių junginių chirališkumo ir struktūros įtaką formuojant įvairaus lygio tvarkias supramolekulines struktūras. Naudojantis apskritiminio dichroizmo spektroskopijair teoriškai atliktais ab initio skaičiavimais charakterizuotos molekulės, turinčios įvairios elektroninės prigimties chromoforus, bei jose vykstantys elektroniniai šuoliai. Susintetinti tripakeisti aromatiniai junginiai, turintys išorinius biciklo[3.3.1]nonano ir įvairių dydžių aromatinius fragmentus. Ištirta tokių save atpažįstančių chiralinių tripakeistų aromatinių junginių struktūros įtaka supramolekulinei asociacijai tirpale ir ant paviršiaus. Nustatyta, kad susintetinti V formos chiralinis ir raceminis dialkinbiciklo[3.3.1]nonenil- ligandai, turintys koordinuojantį piridino pakaitą... [toliau žr. visą tekstą]
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Seymour, Valerie Ruth. "Multinuclear solid-state NMR for the characterisation of inorganic materials." Thesis, University of St Andrews, 2013. http://hdl.handle.net/10023/3672.

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In this work, multinuclear solid-state nuclear magnetic resonance (NMR) spectroscopy is used to investigate a range of inorganic materials, often in combination with DFT (density functional theory) studies. Solid-state NMR is particularly suited to the study of aluminophosphates (AlPOs), as the basic components of their frameworks have NMR active isotopes (²⁷Al, ³¹P, ¹⁷O), as do many of the atoms that comprise the structure directing agent (¹³C, ¹H, ¹⁵N), and the charge-balancing anions (OH⁻, F⁻). A study of the AlPO STA-15 (St Andrews microporous solid-15) provides an introduction to using solid-state NMR spectroscopy to investigate AlPOs. More in-depth studies of AlPO STA-2 (St Andrews microporous solid-2) and MgAPO STA-2 (magnesium-substituted AlPO) examine charge-balancing mechanisms in AlPO-based materials. A range of scandium carboxylate metal-organic frameworks (MOFs), with rigid and flexible frameworks, have been characterised by multinuclear solid-state NMR spectroscopy (⁴⁵Sc, ¹³C and ¹H). The materials studied contain a variety of metal units and organic linkers. ¹³C and ¹H magic-angle spinning (MAS) NMR were used to study the organic linker molecules and ⁴⁵Sc MAS NMR was used to study the scandium environment in the MOFs Sc₂BDC₃ (BDC = 1,4-benzenedicarboxylate), MIL-53(Sc), MIL-88(Sc), MIL-100(Sc) and Sc-ABTC (ABTC = 3,3`,5,5`-azobenzenetetracarboxylate). Functionalised derivatives of Sc₂BDC₃ and MIL-53(Sc) were also studied. The ⁴⁵Sc MAS NMR spectra are found to be strongly dependant on the Sc³⁺ coordination environment. ²⁷Al and ²⁵Mg MAS NMR have been used to study Ti-bearing hibonite samples (of general formula Ca(Al, Ti, Mg)₁₂O₁₉), and results compared to a recent complementary neutron powder diffraction study, in order to investigate the substitution sites for Ti³⁺/⁴⁺ and Mg²⁺. A DFT investigation was also carried out on the aluminium end member, CaAl₁₂O₁₉, due to debate in the literature on the ²⁷Al NMR parameters for the trigonal-bipyramidal site. The substitution of Mg onto the tetrahedral site (M3) and Ti primarily onto one of the octahedral sites (M4) is supported.
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Ramakrishnan, Raghunathan [Verfasser], Manfred [Akademischer Betreuer] Kleber, and Notker [Akademischer Betreuer] Rösch. "The DFT+U Method in the Framework of the Parallel Density Functional Code ParaGauss / Raghunathan Ramakrishnan. Gutachter: Manfred Kleber. Betreuer: Notker Rösch." München : Universitätsbibliothek der TU München, 2011. http://d-nb.info/1012187071/34.

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Yadnum, Sudarat. "Tailoring complex heterogeneous metal-organic framework structures." Thesis, Bordeaux, 2014. http://www.theses.fr/2014BORD0299/document.

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Dans cette thèse, de nouvelles stratégies pour la préparation de matériaux de type Metal-Organic-Frameworks (MOF) ont été étudiés et développés. L’électrodeposition bipolaire indirecte (IBED) a été utilisé pour préparer ZIF-8 et HKUST-1 sur des substrats métalliques de façon simple et avec une sélectivité spatiale. Ce concept devrait pouvoir être généralisée pour la synthèse de nombreux autres composés MOF, permettant ainsi une synthèse pas chère et verte, conduisant à de nouvelles générations de composites de type Janus basés sur des MOFs. En outre, des électrodes avec une structure hiérarchique macro-/ microporeux de HKUST-1 ont été préparées par une technique de dissolution-dépôt électrochimique. L'approche de synthèse mis au point est très pratique en ce qui concerne la durée des expériences, et ouvre diverses applications pour les MOFs. Enfin des nanoparticules de métaux nobles sur un substrat à base de MIL-101 ont été préparées comme la dernière partie de l'étude expérimentale par dépôt colloïdal. Ce concept peut être généralisé pour la synthèse d'autres composites nanoparticules métalliques / MOF, et pourrait améliorer l'activité catalytique des MOFs. En dehors de l'étude expérimentale, afin de comprendre mieux la catalyse de matériaux MOF, le comportement catalytique de Cu (II) dans le MOF-505 a été théoriquement étudié pour la réaction d'aldolisation Mukayiama par la théorie de densité fonctionnelle et comparé à celui d'un autre catalyseur, Cu-ZSM-5. En outre, le comportement catalytique d'amas homo- et hétéro-bimétalliques, qui sont des complexes métalliques qui représentent les agrégats métalliques dans les MOFs, a également été étudié théoriquement pour la réaction de cycloaddition de dioxyde de carbone et des oxydes d'éthylène
In this thesis, new strategies for the preparation of Metal 0rganic Frameworks (MOF) materials with designed structures were studied and developed. Indirect bipolar electrodeposition (IBED) was used to prepare ZIF-8 and HKUST-1 on metal substrates in a straightforward and site-selective way. This concept is expected to be able to be generalized for the synthesis of many other MOF compounds, thus allowing a cheap and green synthesis, leading to new generations of MOF-based Janus-type composites. Furthermore, rationally designed hierarchical macro-/microporous HKUST-1 electrodes were prepared via an electrochemical dissolution-deposition technique. The developed synthesis approach is very practical in terms of the time consumption, and opens up MOFs for various applications. Finally, MIL-101-supported noble metal nanoparticles were prepared as the last part of the experimental studies via a simple colloidal deposition technique. This concept might be generalized for the synthesis of other metal nanoparticle/MOF composites, and might improve the catalytic activity of MOFs. Apart from the experimental study, in order to gain a deeper insight into the catalysis of MOF materials, the catalytic behavior of Cu(II) in the paddle-wheel unit of MOF-505 was theoretically investigated for the Mukaiyama aldol reaction via the density functional theory and compared to that of another catalyst, Cu-ZSM-5 zeolite. Besides, the catalytic behavior of homo-metallic clusters and hetero-bimetallic clusters, that are the metal complexes representing the metal clusters in MOFs, were also theoretically investigated for the cycloaddition reaction of carbon dioxide and ethylene oxides
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Combelles, Cécil. "Modélisation ab-initio Appliquée à la Conception de Nouvelles Batteries Li-Ion." Phd thesis, Université Montpellier II - Sciences et Techniques du Languedoc, 2009. http://tel.archives-ouvertes.fr/tel-00421182.

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Pour améliorer les performances des batteries au lithium, des ruptures technologiques sont nécessaires. Ceci impose que les aspects fondamentaux liés au fonctionnement de ces dispositifs électroniques soient reconsidérés. Dans cette optique, les méthodes de la chimie quantique peuvent apporter une aide précieuse, notamment pour comprendre les phénomènes électroniques microscopiques, à l'origine du stockage de l'énergie. Établir une relation directe entre la nature de la liaison chimique (microscopique) et les propriétés physico-chimiques (macroscopiques) des matériaux d'électrode pour batteries Li-Ion est donc l'objectif dans lequel s'inscrivent les travaux exposés dans cette thèse. Ce travail explore à la fois des aspects méthodologiques et des applications. Il vise à proposer des méthodologies d'analyse simples permettant de traiter les réactions électrochimiques d'un point de vue théorique et de déterminer les mécanismes microscopiques mis en jeu au cours des cycles de charge et de décharge des batteries. Les systèmes étudiés sont les composés d'insertion du graphite (Li-GICs) et un matériau hybride de type MOFs (« Metal Organic Framework ») basé sur l'ion ferrique (MIL-53(Fe)). Pour les Li-GICs, une nouvelle méthode couplant des calculs premiers principes DFT à un modèle statistique dérivé du modèle de Bethe-Peierls a été développée pour rendre compte des effets d'entropie (de configuration) dans leur diagramme de phase. Les résultats obtenus apportent un nouveau regard sur les processus électrochimiques induits par le lithium, ouvrant des perspectives technologiques intéressantes pour remédier aux problèmes de sécurité posés par ce type d'électrode. Pour le MIL-53(Fe), la méthode DFT+U a été utilisée pour rendre compte des effets de corrélation électronique et pour reproduire l'état fondamental complexe de ce système. Les résultats obtenus ont permis de comprendre l'origine de la faible capacité de ce matériau vis-`a-vis du lithium.
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Silaghi, Marius-Christian. "Ab initio Molecular Modelling of the Dealumination and Desilication Mechanisms of Relevant Zeolite Frameworks." Thesis, Lyon, École normale supérieure, 2014. http://www.theses.fr/2014ENSL0930/document.

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Les zéolites, aluminosilicates cristallisés microporeux, sont largement utilisés en raffinage, en pétrochimie et en conversion de la biomasse. En raison du faible diamètre des micropores, limitations diffusionnelles et effets de confinement peuvent favoriser la formation de sous-Produits non désirés. L'introduction de mésopores par désalumination et/ou désilication ("zéolites hiérarchisées") peut diminuer ces phénomènes. Cependant, les mécanismes ces réactions restent méconnus à l'échelle moléculaire. Par calculs quantiques périodiques, au niveau de la théorie de la fonctionnelle de la densité (DFT) et selon une approche hybride QM/QM, nous avons pu mettre en évidence l'importance de l'attaque de la molécule d'eau sur l'atome d'aluminium, qui se fait en anti par rapport au site acide de Brønsted. Des structures d'Al penta ou tetra coordinées ont aussi été suggérées expérimentalement comme précurseurs de la désalumination. Malgré une forte hétérogénéité structurale des sites T, l'élucidation des chemins réactionnels et les énergies d’activation des étapes d’hydrolyse des liaisons Al-O (70-100 kJ/mol) dans les systèmes zéolitiques investigués (MOR, FAU, MFI, CHA) nous a permis d'établir des corrélations du type Brønsted-Evans-Polanyi. Ces corrélations permettent d'estimer et prédire des énergies d'activation par le biais de la thermodynamique, donne ainsi une prédiction aisée des sites T sensibles à la désalumination. Un autre facteur clé pour la compréhension de la désalumination est l'effet de confinement sur l'espèce aluminique extra-Réseau générée (EFAL), exercé par les cavités. Finalement nous avons pu montrer que le chemin réactionnel de désalumination et désilication, consécutif ou simultané, , est thermodynamiquement plus favorable qu'une simple désalumination ce qui est en accord avec les propositions mécanistiques de la littérature sur la genèse de mésopores par démétallation
Zeolites are crystalline microporous aluminosilicates widely used in refining, petrochemistry and biomass conversion. However, diffusion limitation and confinement effect can promote the formation of undesired products. The introduction of mesopores by dealumination and/or desilication ("hierarchical zeolites") is a possible solution widely used experimentally. Nevertheless, the mechanisms of these demetallation reactions are poorly described at the molecular scale. We determine the mechanisms of the formation of extraframework Al species (EFAL) for zeotypes MOR, FAU, MFI and CHA occurring during the dealumination process, possibly associated with desilication. First-Principles periodic density functional theory (DFT) and hybrid QM/QM calculations have been employed in order to analyze full reaction paths leading to extraframework species and to quantify the activation energies of the determining steps. It has been demonstrated that the initiation of an Al-O(H) bond break takes place via water adsorption on the Al atom in anti-Position to the Brønsted acid site, via a penta- or tetra-Coordinated Al species. Such species are shown to be at the initiation of the Al dislodgement from the zeolitic framework. Despite a strong structural heterogeneity of T sites, we determined Brønsted-Evans-Polanyi (BEP) relationships for the entire dealumination pathway. Moreover, it is shown that not only the initiation and propagation mechanisms are primordial for the understanding of an Al extraction, but also the confinement effect on EFAL species within the zeolites cavities. Finally, from the energy profile of combined dealumination/desilication pathways, we show that it is thermodynamically favoured to extract extraframework Si species (EFSI) in the course of dealumination
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Kříž, Blažej. "Framework pro tvorbu generátorů dat." Master's thesis, Vysoké učení technické v Brně. Fakulta informačních technologií, 2012. http://www.nusl.cz/ntk/nusl-236623.

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This master's thesis is focused on the problem of data generation. At the beginning, it presents several applications for data generation and describes the data generation process. Then it deals with development of framework for data generators and demonstrational application for validating the framework.
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Bhatti, Asif Iqbal. "Calculs ab-initio et simulations atomistiques des propriétés thermodynamiques et cinétiques de complexes de métaux de transition utilisés comme batteries." Thesis, Université Grenoble Alpes (ComUE), 2018. http://www.theses.fr/2018GREAI092/document.

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Ce travail théorique vise à étudier, via les méthodes Premiers Principes, les propriétés des complexes de métaux de transitions, left[Mleft(dmbpyright)_{3}right]^{n+}nCi^{-} pour un usage en batterie. Pour cette étude ab-initio, les composés mono et bi-nucléaires ont été retenus. La pertinance de notre modélisation a été validée sur les composés mononucléaires. Nous nous sommes interessé au complexes de Fe, Ru et Cu pour lesquels une validation expérimentale était possible. Notre étude a principalement consisté à faire varier les degrés de liberté que nous possédons pour optimiser le voltage et la cinétique de chargement des batteries. Pour cela, nous avons fait varier le TM = Fe, Ru, et Cu, la nature des contre-ions Ci^{-}=PF_{6}^{-}, TFSI^{-} et ClO_{4}^{-} en interaction avec le polymère lors du processus de charge, ainsi que la longeur de la chaîne alkyl qui sépare les deux monomers dans le cas des composés binucléaires. Le composé à base de Fe avec une chaîne -left(CH_{2}right)_{n=6}- a été retenu comme le meilleur candidat pour une application batterie. Le composé à base Ru montre un comportement proche de celui du Fe, quant-au complexe de Cu, il présente des changements de géométrie locale sous chargement trop importants, le rendant peu apte à conduire à une cinétique efficace. Cette étude nous a permis de déterminer que l'approximation PBE était le meilleur choix possible pour modéliser nos complexes dans les conditions de fonctionnement en batterie (dans le champ créé par les contre-ions) et que l'approximation PBE0, généralement utilisée dans la littérature, ne pouvait rendre compte de la physico-chimie de nos composés dans de telles conditions.De surcroît, nous avons dévelopé pour le complexe de Fe, un potentiel atomistique de type “Champ de forces” de manière à pouvoir aborder les aspects dynamiques impliquant de plus grandes tailles de boîte de simulation. Ici, nous modélisons une structure 3D, totalement réticulée à partir de nos monomères à base de Fe. Nous nous sommes servi de la base de donnés DFT que nous avions généré (énergies, géométries, état de spin et fréquences vibrationnelles calculées) pour ajuster les paramètres entrant dans l'écriture du modèle. La construction de la géométrie initiale du polymère 3D a nécessité l'écriture d'un code de calcul visant à produire un arrangement complétement réticulé et à assigner les charges effectives issues des calculs DFT. Ce modèle nous a permis de déterminer les coefficients de diffusion des contre-ions pour les états totalement chargé et non-chargé. Un calcul plus ambitieux vise à déterminer les chemins de diffusion des contre-ions lors d'un processus de chargement en considérant un seul centre de degré d'oxydation 3+ au centre du polymère 3D, pour lequel les centres actifs possèdent un degré d'oxidation 2+. Les contre-ions assurent la neutralité globale.Keyword: Polymer, Electrochemistry, Li-ion Battery, DFT, Force Field development, 3D structure, Atomistic modeling
Abstract Standard redox potentials for mono and bi-nuclear transition metal (TM) complexes left[Mleft(dmbpyright)_{3}right]^{n+}nCi^{-}, have been investigated using First Principles Calculation. Three metal centers are investigated: Fe, Ru, and Cu. Our modeling is validated on mono-nuclear compounds. This approach consists in determining the best small polymer (bi-nuclear) made out of these monomers for a battery application. For that, we varied the three available degrees of freedom i.e., the nature of the central TM atom (Fe, Ru, and Cu), counter-ions Ci=PF_{6}^{-}, TFSI^{-} and ClO_{4}^{-} in interaction with the polymer, and the alkyl chain -left(CH_{2}right)_{n}- of length n that connects both mono-nuclear in the bi-nuclear compound. The Iron compound with -left(CH_{2}right)_{n=6}- is found to be the best candidate. The left[Culeft(dmbpyright)_{2}right]^{n+}nCi^{-} complex shows too much structure deformation upon loading, making it less reliable for cathode material. Moreover, we studied two XC functional, PBE and PBE0 and found, for three complexes PBE approximation retains the ligand field picture whereas PBE0 functional induces an exaggerated and unexpected band dispersion by dissolving the ligand field picture expected for the octahedral environment of the TM in the studied complexes. These findings validate that hybrid functional for which it was designed to localize and cancel self-interaction error does not work for all system. More particularly, the PBE0 approximation fails to model the three complexes (Fe, Ru, and Cu) in functional conditions (in the field made by the counter-ions).Abstract Further, we have developed an atomistic potential relying on the Force Field scheme for the Iron complex in order to study the dynamical properties of this compound at larger simulation scale (3D reticulated polymerization made of our Fe complex monomers). We made an intensive use of our DFT data (energies, geometries, spin-state configurations and calculated vibrational properties) to develop the required parameters entering the model. Moreover, computational techniques (written python language) were developed specifically to create a 3D structure of transition metal complexes satisfying the condition to be fully reticulated. Bounding conditions had to be designed and a procedure aiming at fixing reliable and physical effective charges on each atom of the simulation cell (compatible with DFT results) were developed. Our first simulations have been attached to calculate the diffusion coefficients of the counter-ions in both the fully loaded and unloaded states. A more ambitious and realistic calculation aims at investigating the paths of the counter-ions when one single center starts to be loaded in an unloaded environment.Abstract Keyword: Polymer, Electrochemistry, Li-ion Battery, DFT, Force Field development, 3D structure, Atomistic modeling
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Linha, Martin. "JSF framework pro komplexní vizualizaci dat." Master's thesis, Vysoká škola ekonomická v Praze, 2015. http://www.nusl.cz/ntk/nusl-193126.

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The thesis is focused on the development of JSF framework providing components for complex data visualizations. Its objective consists of the implementation of the API for creating JSF components rendering complex charts based on the JavaScript library C3.js and subsequent implementation of a set of chart components using this API. The contribution of this thesis is a library providing a tool for creating new JSF components based on C3.js together with a set of ready to use components. It begins with research of relevant JSF libraries, following with API analysis and design. Based on that is API implemented, in which a component set is then created. As a part of this work is a user guide, API reference guide and presentation web of implemented components.
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Garritson, Emily M. "DDT: Historical Framework, Current Uses, & Future Implications." Miami University Honors Theses / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=muhonors1209157311.

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Books on the topic "DFT Framework"

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Maslo, Andreas. .NET Framework developer's guide: [effektiv programmieren mit den .NET-Sprachen]. Mu nchen/Germany: Markt-und-Technik-Verl., 2002.

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A, LaMacchia Brian, ed. .NET framework security. Boston: Addison-Wesley, 2002.

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Programming entity framework. Beijing: O'Reilly, 2009.

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Bhasin, Hersh. ASP.NET: [Acitve Server Pages ; Projekte von Profis fu r Profis: ASP im NET Framework ; Datenbankzugriffe mit ADO.NET ; Arbeiten mit Formularen und kontrollen ; Web-Service mit VisualStudio.NET erstellen]. Du sseldorf: Sybex, 2002.

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Schwichtenberg, Holger. Programmierung mit der .NET-Klassenbibliothek: Zugriff auf das Windows-Betriebssystem mit Visual Basic .NET und C# ; [Durchblick im Dschungel der .NET-Klassen ; basiert auf der Final des .NET Frameworks]. Mu nchen: Addison-Wesley, 2002.

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Open Source .Net development. Boston: Addison Wesley, 2004.

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Andy, Longshaw, and Roxburgh Peter, eds. Microsoft Visual J# .Net: Core reference. Redmond, Wash: Microsoft Press, 2002.

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J, Deitel Paul, Nieto T. R, and Deitel Harvey M. 1945-, eds. Visual Basic. NET: How to program. 2nd ed. Upper Saddle River, N.J: Prentice Hall, 2002.

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Harbours and maritime networks as complex adaptive systems: International workshop "Harbours and maritime Networks as Complex Adaptive Systems" at the Römisch-Germanisches Zentralmuseum in Mainz, 17.-18.10.2013, within the framework of the Special Research Programme (DFG-SPP 1630) "Harbours from the Roman Period to the Middle Ages". Mainz: Verlag des Römisch-Germanischen Zentralmuseums, 2015.

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Nakov, Svetlin. Fundamentals of Computer Programming with C#: The Bulgarian C# Book. Sofia, Bulgaria: Svetlin Nakov, 2013.

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Book chapters on the topic "DFT Framework"

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Hassouna, M. Sabry, Aly A. Farag, and Robert Falk. "Differential Fly-Throughs (DFT): A General Framework for Computing Flight Paths." In Lecture Notes in Computer Science, 654–61. Berlin, Heidelberg: Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/11566465_81.

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Hamza, Rafik, Alzubair Hassan, and Akash Suresh Patil. "A Lightweight Secure IoT Surveillance Framework Based on DCT-DFRT Algorithms." In Machine Learning for Cyber Security, 271–78. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-30619-9_19.

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Knoop, Jens. "From DFA-Frameworks to DFA-Generators: A Unifying Multiparadigm Approach." In Tools and Algorithms for the Construction and Analysis of Systems, 360–74. Berlin, Heidelberg: Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/3-540-49059-0_25.

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Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series, 209–55. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

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AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculating the electronic structures of molecular crystals are discussed: cluster-model/periodic-model (CM/PM)-combined method and quantum mechanics/periodic-molecular mechanics (QM/periodic-MM) method. In the CM/PM-combined method, an infinite crystal system is calculated by the DFT method under periodic boundary condition, and important moieties, which are represented by CMs, are calculated by either DFT method with hybrid-type functionals or wave function theories such as the Møller–Plesset second-order perturbation theory (MP2), spin-component-scaled-MP2, and coupled-cluster singles and doubles theory with perturbative triples (CCSD(T)). This method is useful for gas adsorption into crystals such as metal–organic frameworks. In the QM/periodic-MM method, an important moiety is calculated using a QM method such as the DFT method with hybrid-type functionals and wave function theories, where the effects of the crystal are incorporated into the QM calculation via the periodic MM method using a classical force field. This method is useful for theoretical studies of excited states and chemical reactions. The applications of these methods in the following processes are described in this chapter: adsorption of gas molecules on metal–organic frameworks, chemical reactions in crystals, and luminescence of the crystals of transition metal complexes. To the best of our knowledge, the theoretical calculations conducted in this chapter show one of the successful approaches of electronic structure theories to molecular crystals, because of the reasonable and practical approximations.
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Crines, Gerry, Sarah Salahuddin, and Donald Mackinnon. "DEFT – A Test Framework to Aid Decision Making." In Communications in Computer and Information Science, 273–76. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-30439-2_30.

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Sekine, Takemasa. "Legal Framework for Data Free Flow with Trust (DFFT)." In Changing Orders in International Economic Law Volume 2, 115–26. London: Routledge, 2023. http://dx.doi.org/10.4324/9781003193104-12.

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Rawlings, Christopher John, and Robert P. Davey. "From Farm to FAIR: The Trials of Linking and Sharing Wheat Research Data." In Towards Responsible Plant Data Linkage: Data Challenges for Agricultural Research and Development, 107–23. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-13276-6_6.

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AbstractThis paper describes progress towards an integrated data framework that supports the sharing of data from the Designing Future Wheat (DFW) strategic research programme funded by the UK BBSRC. DFW is a 5 year project (https://designingfuturewheat.org.uk/) that spans eight research institutes and universities, and aims to deliver pre-breeding germplasm to breeders to improve and increase the genetic diversity of their breeding programs. DFW is committed to making its data open to the wider research community by adopting FAIR data sharing approaches. It is also a good example of a data-intensive strategic research programme which follows a cyclical Field-to-Lab-to-Field approach that is representative of much contemporary and multidisciplinary crop science research. However, even with dedicated funding to develop crop data research infrastructures within DFW, we found that there are many challenges that require pragmatic and flexible ways to enable them to interoperate. We present key DFW data resources as a case study to assess progress and discuss these challenges with a view to developing infrastructure that exposes metadata-rich datasets and that meets FAIR principles.
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Bröring, Andre, Lukasz Wisniewski, and Alexander Belyaev. "Cross-Company Data Exchange with Asset Administration Shells and Distributed Ledger Technology." In Technologien für die intelligente Automation, 51–62. Berlin, Heidelberg: Springer Berlin Heidelberg, 2022. http://dx.doi.org/10.1007/978-3-662-64283-2_4.

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AbstractTo overcome boundaries in the cross-company data exchange, a new solution to use Distributed Ledger Technology (DLT) for the transfer of data between asset supplier and the Asset Administration Shell (AAS) in a remote repository is proposed in this paper. A short introduction to the AAS and an analysis of DLT in industrial context is given and showing useful properties for industrial usage as well as challenges to solve. The status of the exchange of AASs and possibilities to use DLT in supply chain tracking are described. The new solution combines both concepts by sending data through the distributed ledger from the supplier to the AAS. This is also shown in a proof-of-concept implementation of the solution using IOTA as a DLT and BaSyx as a framework for the AAS. The evaluation and discussion shows challenges and advantages from using the presented approach.
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Audet, Charles, Cong-Kien Dang, and Dominique Orban. "Algorithmic Parameter Optimization of the DFO Method with the OPAL Framework." In Software Automatic Tuning, 255–74. New York, NY: Springer New York, 2010. http://dx.doi.org/10.1007/978-1-4419-6935-4_15.

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Khare, Pallavi. "A Novel Image Functioned Framework for Steganography Using PS-DCT Approach." In Lecture Notes in Networks and Systems, 73–84. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-16-0980-0_8.

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Conference papers on the topic "DFT Framework"

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Skoncej, Patryk. "Fault Injection Framework for embedded memories." In 2013 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFTS). IEEE, 2013. http://dx.doi.org/10.1109/dft.2013.6653586.

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Bolchini, Cristiana, and Antonio Miele. "An Application-Level Dependability Analysis Framework for Embedded Systems." In 2011 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFT). IEEE, 2011. http://dx.doi.org/10.1109/dft.2011.25.

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Baldassari, Alessandro, Cristiana Bolchini, and Antonio Miele. "A dynamic reliability management framework for heterogeneous multicore systems." In 2017 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFT). IEEE, 2017. http://dx.doi.org/10.1109/dft.2017.8244440.

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Fukushi, Masura, Susumo Horiguchi, Luke Demoracski, and Fabrizio Lombardi. "A Scalable Framework for Defect Isolation of DNA Self-assemlbled Networks." In 2007 22nd IEEE International Symposium on Defect and Fault-Tolerance in VLSI Systems. IEEE, 2007. http://dx.doi.org/10.1109/dft.2007.38.

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Rao, Sushmita Kadiyala, Ryan Robucci, and Chintan Patel. "Framework for dynamic estimation of power-supply noise and path delay." In 2013 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFTS). IEEE, 2013. http://dx.doi.org/10.1109/dft.2013.6653618.

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Beltrame, G., C. Bolchini, L. Fossati, A. Miele, and D. Sciuto. "A Framework for Reliability Assessment and Enhancement in Multi-Processor Systems-On-Chip." In 22nd IEEE International Symposium on Defect and Fault-Tolerance in VLSI Systems (DFT 2007). IEEE, 2007. http://dx.doi.org/10.1109/dft.2007.35.

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Bolchini, Cristiana, Fabrizio Castro, and Antonio Miele. "A Fault Analysis and Classifier Framework for Reliability-Aware SRAM-Based FPGA Systems." In 2009 24th IEEE International Symposium on Defect and Fault Tolerance in VLSI Systems (DFT). IEEE, 2009. http://dx.doi.org/10.1109/dft.2009.10.

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Rosa, Felipe, Fernanda Kastensmidt, Ricardo Reis, and Luciano Ost. "A fast and scalable fault injection framework to evaluate multi/many-core soft error reliability." In 2015 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFTS). IEEE, 2015. http://dx.doi.org/10.1109/dft.2015.7315164.

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Gong, Rui, Kui Dai, and Zhiying Wang. "A Framework to Evaluate the Trade-Off among AVF, Performance and Area of Soft Error Tolerant Microprocessors." In 2008 23rd IEEE International Symposium on Defect and Fault Tolerance in VLSI Systems (DFTVS). IEEE, 2008. http://dx.doi.org/10.1109/dft.2008.9.

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Pawar, Sameer, and Kannan Ramchandran. "A hybrid DFT-LDPC framework for fast, efficient and robust compressive sensing." In 2012 50th Annual Allerton Conference on Communication, Control, and Computing (Allerton). IEEE, 2012. http://dx.doi.org/10.1109/allerton.2012.6483460.

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Reports on the topic "DFT Framework"

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Goodwin, Sarah, and Ben Naismith. Assessing Listening on the Duolingo English Test. Duolingo, June 2023. http://dx.doi.org/10.46999/corj9896.

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In this paper we describe how the language skill of listening is operationalized and measured on the Duolingo English Test (DET). This work is situated in the DET’s theoretical assessment ecosystem (Burstein et al., 2022), a set of evidence-based frameworks that reflect the iterative processes for assessment design, computational psychometrics, and test security. In this ecosystem, the Language Assessment Design Framework stipulates that the domain for tested constructs be described. To achieve this goal, the present paper is one in an ongoing series of skills construct whitepapers that describes the underpinnings for each language skill construct, in this case for listening (see also Park et al., 2022 for reading; Goodwin et al., 2022 for writing; LaFlair et al., 2023 for interactional competence; Park et al., 2023 for speaking). The paper first gives background information on the DET. We then describe the DET’s conceptualization of the second language listening construct using the multi-layered framework of Aryadoust and Luo (2023). Within this framework, we consider how subskills, cognitive processes, attributes (i.e., task and test-taker traits) contribute to the overall listening construct. We also exemplify how these different elements of listening are measured through the DET item types.
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Niesten, Hannelore. Are Digital and Traditional Financial Services Taxed the Same? A Comprehensive Assessment of Tax Policies in Nine African Countries. Institute of Development Studies, April 2023. http://dx.doi.org/10.19088/ictd.2023.015.

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Several African countries have introduced taxes on digital financial services (DFS) during the past decade. Given the size and rapid growth of the telecom and DFS sector, DFS taxation is considered an opportunity to broaden the government’s revenue base. These recent developments need to be considered alongside the framework for taxation of traditional financial services (TFS) delivered by banks and other formal financial institutions – such as credit unions, insurance companies and microfinance institutions. The working paper analyses key legislative, tax and regulatory policy instruments, comparing the tax framework in nine countries in Africa: Burundi, Côte d’Ivoire, Ghana, Kenya, Rwanda, South Sudan, Tanzania, Uganda and Zimbabwe. Summary of Working Paper 162 by Hannelore Niesten.
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Niesten, Hannelore. Are Digital and Traditional Financial Services Taxed the Same? A Comprehensive Assessment of Tax Policies in Nine African Countries. Institute of Development Studies, April 2023. http://dx.doi.org/10.19088/ictd.2023.014.

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This background report looks at tax implications for those providing and using digital financial services (DFS), and gives general observations as to whether DFS in Africa are taxed the same as traditional financial services (TFS). There is no categorical answer to this question. It varies country by country, depending on the specific arrangements in their legal and tax framework. Therefore, a country-specific approach is necessary. This report analyses key legislative, tax and regulatory policy instruments to compare the tax framework in nine African countries – Burundi, Côte d’Ivoire, Ghana, Kenya, Rwanda, South Sudan, Tanzania, Uganda and Zimbabwe. The country studies illustrate the diverse experience across the nine African economies, and the tension between the need for greater mobilisation of domestic resources and the desire to see rapid roll-out of digital infrastructure and services. The cross-country assessment highlights areas where the tax situation is different for DFS providers and users, compared to traditional financial institutions and actors. We present a number of preliminary considerations and lessons learned. These can help to shape an optimal tax environment, reduce friction, enhance beneficial competition in the financial services market, and minimise any negative consequences for DFS providers and users that arise within the taxation framework in all countries studied.
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Ghosh, Somnath, Stanislav I. Rokhlin, and Harry Millwater. A Novel Probabilistic Multi-Scale Modeling and Sensing Framework for Fatigue Life Prediction of Aerospace Structures and Materials: DCT Project. Fort Belvoir, VA: Defense Technical Information Center, August 2012. http://dx.doi.org/10.21236/ada583146.

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Munoz, Laura, Giulia Mascagni, Wilson Prichard, and Fabrizio Santoro. Should Governments Tax Digital Financial Services? A Research Agenda to Understand Sector-Specific Taxes on DFS. Institute of Development Studies (IDS), February 2022. http://dx.doi.org/10.19088/ictd.2022.002.

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Digital financial services (DFS) have rapidly expanded across Africa and other low-income countries. At the same time, low-income countries face strong pressures to increase domestic resource mobilisation, and major challenges in taxing the digital economy. A growing number are therefore advancing or considering new taxes on DFS. These have generated much debate and there are significant disagreements over the rationale for the taxes and their likely impacts. This paper examines three key questions that could help governments and other stakeholders to better understand the rationale for, and impacts of, different decisions around taxing DFS – and to arrive at policies that best meet competing needs. First, what is the rationale for imposing specific taxes on money transfers or mobile money in particular? Second, and most importantly, what is the likely impact of DFS taxes? Third, how do the policy processes through which taxes on DFS and money transfers are introduced function in practice? The paper looks at the core principles of good taxation and presents the existing debate around whether taxes on DFS observe them. It explains why understanding the landscape of financial services is essential to designing suitable tax policies and lays out a framework for developing the necessary analysis of the impacts of taxes on DFS. It also highlights the importance of better understanding the processes that give rise to these taxes.
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Alhasson, Haifa F., and Shuaa S. Alharbi. New Trends in image-based Diabetic Foot Ucler Diagnosis Using Machine Learning Approaches: A Systematic Review. INPLASY - International Platform of Registered Systematic Review and Meta-analysis Protocols, November 2022. http://dx.doi.org/10.37766/inplasy2022.11.0128.

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Review question / Objective: A significant amount of research has been conducted to detect and recognize diabetic foot ulcers (DFUs) using computer vision methods, but there are still a number of challenges. DFUs detection frameworks based on machine learning/deep learning lack systematic reviews. With Machine Learning (ML) and Deep learning (DL), you can improve care for individuals at risk for DFUs, identify and synthesize evidence about its use in interventional care and management of DFUs, and suggest future research directions. Information sources: A thorough search of electronic databases such as Science Direct, PubMed (MIDLINE), arXiv.org, MDPI, Nature, Google Scholar, Scopus and Wiley Online Library was conducted to identify and select the literature for this study (January 2010-January 01, 2023). It was based on the most popular image-based diagnosis targets in DFu such as segmentation, detection and classification. Various keywords were used during the identification process, including artificial intelligence in DFu, deep learning, machine learning, ANNs, CNNs, DFu detection, DFu segmentation, DFu classification, and computer-aided diagnosis.
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Burstein, Jill. Duolingo English Test Responsible AI Standards. Duolingo, March 2023. http://dx.doi.org/10.46999/vcae5025.

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Artificial intelligence (AI) is now instantiated in digital learning and assessment platforms. Many sectors, including tech, government, legal, and military sectors, now have used formalized principles to develop responsible AI standards. While there is a substantial literature around responsible AI more generally (e.g., Fjeld et al., 2020; Gianni et al., 2022; and, NIST, 20231 ), traditional validity frameworks (such as, Xi, 2010a; Chapelle et al., 2008; Kunnan, 2000; and, Kane, 1992) pre-date AI advances, and do not provide formal standards for the use of AI in assessment. The AERA/APA/NCME Standards (2014) pre-date modern AI advances, and include limited discussion about the use of AI and technology in educational measurement. Some research discusses AI application in terms of validity (such as Huggins-Manley et al., 2022, Williamson et al., 2012, and Xi, 2010b). In earlier work, Aiken and Epstein (2000) discuss ethical considerations for AI in education. More recently, Dignum (2021) proposed a high-level vision for responsible AI for education, and Dieterle et al (2022) and OECD (2023) discuss guidelines and issues associated with AI in testing. The Duolingo English Test (DET)’s Responsible AI Standards were informed by the ATP (2021) and ITC-ATP (2022) guidelines, which provide comprehensive and relevant guidelines about AI and technology use for assessment. New guidelines for responsible AI are continually being developed (Department for Science, Technology & Innovation, 2023).
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Tao, Gang, and Mark Stephens. PR-244-18702-R01 Evaluation of Casing Integrity for Underground Storage Wells. Chantilly, Virginia: Pipeline Research Council International, Inc. (PRCI), June 2021. http://dx.doi.org/10.55274/r0012101.

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This work was funded in part, under the Department of Transportation, Pipeline and Hazardous Materials Safety Administration. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the Pipeline and Hazardous Materials Safety Administration, the Department of Transportation, or the U.S. Government. C-FER Technologies (1999) Inc., ("C-FER") conducted a multi-phase study to further advance the ability to predict the remaining casing burst capacity for underground natural gas storage wells. This project is co-funded by the Pipeline Research Council International, Inc. (PRCI) and the US Department of Transportation (DOT), Pipeline and Hazardous Materials Safety Administration (PHMSA). This project included a literature review of casing corrosion logging technologies and remaining burst capacity prediction models. Three casing corrosion logging tools, selected based on the outcome of a preceding PRCI casing logging tool test program, were tested to further evaluate their performance in detecting and sizing various metal loss features on casing specimens. Physical burst tests with capped ends were conducted on 20 specimens selected from the logged casing joints to benchmark the burst prediction models. Advanced finite element analysis (FEA) was also performed to evaluate the effect of in-situ downhole load conditions on the remaining burst capacity of corroded casing. A reliability-based framework was outlined to quantitatively address various uncertainties associated with the casing corrosion integrity management. This report summarizes the work completed, the key results and conclusions, as well as recommendations for future initiatives.
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Journal articles Dissertations / Theses Books
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