Thematische Bibliographien / DFT approach

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  2. Dissertationen
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  4. Buchteile
  5. Konferenzberichte
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Auswahl der wissenschaftlichen Literatur zum Thema „DFT approach“

Autor: Grafiati
Veröffentlicht am 18. Mai 2024

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Zeitschriftenartikel zum Thema "DFT approach"

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Hassan, Thowayeb H., Amany E. Salem und Mahmoud I. Saleh. „Digital-Free Tourism Holiday as a New Approach for Tourism Well-Being: Tourists’ Attributional Approach“. International Journal of Environmental Research and Public Health 19, Nr. 10 (14.05.2022): 5974. http://dx.doi.org/10.3390/ijerph19105974.

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Digital-free tourism (DFT) has recently attracted tourism service providers’ attention for its benefits in terms of enhancing tourists’ experiences and well-being at destinations. DFT refers to tourists who are likely to voluntarily avoid digital devices and the Internet on holiday, or travel to destinations without network signals. DFT has advantages for tourists in increasing well-being, mental health, and social networking during their journeys. DFT also has a benefit for tourism marketers in that they can consider it as a new tourism approach. However, there is a lack of studies into tourists’ locus of control (LOC) while experiencing DFT holidays. LOC refers to how individuals assign the responsibility of event outcomes—whether they assign it to themselves (internal LOC) or they say it is beyond their control (external LOC). Therefore, the current study contributes to investigating tourists’ LOC impacts while experiencing DFT holidays. The study relies on semi-structured interviews with millennial tourists who have experienced DFT holidays. The study findings reveal that millennial tourists with an internal LOC (vs. external) are more likely to perceive the DFT advantages (vs. obstacles) during and after the DFT holidays. However, millennial tourists with external LOC incrementally change their attitudes and perceive the DFT holiday benefits through their self-efficacy enhancement. The findings propose managerial strategies for developing effective DFT holidays for millennial tourists regarding their LOC.
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Mathew, Ben, und Daniel G. Saab. „Partial Reset: An Alternative DFT Approach“. VLSI Design 1, Nr. 4 (01.01.1994): 299–311. http://dx.doi.org/10.1155/1994/31646.

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Design for testability (DFT) techniques reduce testing costs at the price of extra hardware. Among the many DFT techniques that have been proposed for this task are full scan, partial scan and hardware reset. In this paper we explore a relatively new DFT method, called partial reset. Reset lines are added to only a subset of the flip-flops and obtain reasonably high coverage. This approach has lower overhead in terms of test application time and hardware area when compared to previous ones. Further enhancement of the controllability is obtained by using multiple reset lines. The configuration of these multiple reset lines is described. This technique has been evaluated on the 1989 ISCAS sequential benchmark circuits and obtained favorable results.
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Turkowski, Volodymyr, Alamgir Kabir, Neha Nayyar und Talat S. Rahman. „A DFT + DMFT approach for nanosystems“. Journal of Physics: Condensed Matter 22, Nr. 46 (04.11.2010): 462202. http://dx.doi.org/10.1088/0953-8984/22/46/462202.

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Ju, Xue-Hai, He-Ming Xiao und Li-Tao Chen. „Periodic DFT approach to benzotrifuroxan crystal“. International Journal of Quantum Chemistry 102, Nr. 2 (2005): 224–29. http://dx.doi.org/10.1002/qua.20362.

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5

Wilbraham, Liam, François-Xavier Coudert und Ilaria Ciofini. „Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach“. Physical Chemistry Chemical Physics 18, Nr. 36 (2016): 25176–82. http://dx.doi.org/10.1039/c6cp04056j.

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Javid, H., S. A. Aldaghfag, M. K. Butt, S. Mubashir, M. Yaseen, M. Ishfaq, S. Saleem, H. Elhosiny Ali und H. H. Hegazy. „Physical characteristics of LaCrxAl1-xO3: DFT approach“. Journal of Ovonic Research 18, Nr. 4 (Juni 2022): 481–89. http://dx.doi.org/10.15251/jor.2022.184.481.

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"The magnetic, electronic, and optical properties of Cr doped LaAlO3 are examined by Full Potential linearized augmented plane wave (FP-LAPW) method within Density functional theory (DFT). The pure compound (LaAlO3) is doped with different concentrations of chromium (Cr) to examine the doping effects on its characteristics. The calculations of band structure (BS) and density of states show Cr has major contribution while La, Al and O atoms have little involvement in the states near Fermi level. The magnetic features revealed that Cr plays major participation in ferromagnetic nature of LaCrxAl1-xO3. The results of electronic and optical revealed that the compound under study is suitable for spintronics and optoelectronics applications. "
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Khoo, Khoong Hong, und Robert Laskowski. „A perturbative DFT approach for magnetic anisotropy“. Journal of Magnetism and Magnetic Materials 428 (April 2017): 246–49. http://dx.doi.org/10.1016/j.jmmm.2016.12.037.

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8

Ju, Xue-Hai, He-Ming Xiao und Qi-Ying Xia. „A periodic DFT approach to octanitrocubane crystal“. Chemical Physics Letters 382, Nr. 1-2 (November 2003): 12–18. http://dx.doi.org/10.1016/j.cplett.2003.09.144.

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9

Sarkar, U., D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan und V. Subramanian. „A conceptual DFT approach towards analysing toxicity“. Journal of Chemical Sciences 117, Nr. 5 (September 2005): 599–612. http://dx.doi.org/10.1007/bf02708367.

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10

Arya, B., P. Sachidanandan und V. M. AnandaKumar. „Structural parameters of amphetamine: A DFT approach“. Research Journal of Chemistry and Environment 28, Nr. 2 (28.12.2023): 86–99. http://dx.doi.org/10.25303/282rjce86099.

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The structural parameters of Amphetamine, a significant psychoactive drug, are investigated experimentally and computationally using spectroscopic and DFT methods. The molecule is subjected to optimization using the B3LYP functional with both 6-311+G (2d,p) and augmented cc-pVTZ basis sets. Resulting values are then compared against published crystal data for validation. Analysis of the Fourier Transform Infrared and Raman spectra is carried out with PED assignments and after scaling, the calculated spectral frequency values are verified with experimental spectra, revealing a favorable match between them. The NMR spectrum of the molecule is obtained using TD-DFT techniques. The quantum theory of atoms in molecules is employed to analyze the electron density distributions. The reactivity of the molecule is predicted using various tools including analysis of the molecular electrostatic potential surface, electron localized function, molecular graph, non-covalent interaction (NCI), Hirshfeld charge, frontier orbital as well as local and global reactivity descriptors. Natural bonding orbital analysis identifies the hybridization, charge transfer and correlation effects. The results of this study could be utilized for the development of novel chemical sensors for drug detection and to predict the correlation between the structure and pharmacological activity of various amphetamine derivatives.
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Dissertationen zum Thema "DFT approach"

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Bagchi, Bhaskar. „Quantum chemical calculation and structure activity relationship of bioactive terpenoids“. Thesis, University of North Bengal, 2016. http://ir.nbu.ac.in/handle/123456789/2762.

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John, Richard. „Rationalising reactivity : a combined DFT and hyperpolarisation approach“. Thesis, University of York, 2014. http://etheses.whiterose.ac.uk/15397/.

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The complexes Ru(CO)3(dpae) and Ru(CO)2(dpae)(PPh3) have been found experimentally to undergo various reactions with para-hydrogen and substrates. Reactions with para-hydrogen and diphenylacetylene led to the detection of hydrogenation products, confirming the complexes as hydrogenation catalysts. The catalytic behaviour was identified to be different to that of the equivalent phosphine containing complex. High level DFT investigations have revealed significant insight into the mechanism of reaction. The experimentally detected dihydride complex Ru(H)2(CO)(dpae) was calculated to be a viable reaction product, with various pathways modelled for rearrangement. In contrast, the rearrangements for the complex Ru(H)2(CO)dpae)(PPh3) were found to compete with the reductive elimination of dihydrogen. The routes of reaction by initiation method was examined, with the high energy 14-electron intermediates only accessible photochemically. Routes for the hydrogenation of diphenylacetylene were identified, alongside the mechanism of cis-trans scrambling of stilbene and formation of 1,2-diphenylethane. The formation of 1,2,3,4-tetraphenylbutadiene was also rationalised. The reaction of hydrogen with W(N2)2(dppe-κ2P)2 was shown theoretically to involve an intra-molecular ortho-metallation reaction from the reactive 14-electron intermediate W(dppe-κ2P)2. Low barriers were obtained from the 16-electron intermediate W(H)2(dppe-κ2P)2. This rationalised the formation of the experimentally proposed complex W(H)3(dppe-κ2P)(PPh(C6H4CH2CH2Ph2P)-κ2P). The 14-electron intermediate W(dppe-κ2P)2 was calculated to adopt a butterfly geometry in a singlet state, which than rearranges upon reaction to form 16-electron intermediates. The observation of PHIP in the end products confirms the involvement of an electronic singlet state. Limited solvation was predicted from THF despite its ability to coordinate to metal centres. In summary, the combination of high level DFT models and the use of para-hydrogen reactions is demonstrated to be a powerful tool for probing chemical processes and pathways, and contributes to achieving a greater understanding of reactivity in these metal complex systems.
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Husowitz, Barry Charles. „Effect of Confinement and Heterogeneity on Phase Behavior: A Density Functional Approach“. Diss., The University of Arizona, 2007. http://hdl.handle.net/10150/196124.

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Density functional theory of statistical mechanics in a square gradient approximation was used to study nucleation in confined systems such as a cylindrical pore and in-between two cylindrical disks. This approximation was further applied to study the evaporation and condensation in nanopores with finite lengths. Confinement effects induced nucleation phenomena that are not observed in more open systems. Density functional theory was also used to explore the solvation properties of a spherical solute immersed in a supercritical diatomic fluid. The solute was modeled as a hard core Yukawa particle surrounded by a diatomic Lennard-Jones fluid represented by two fused tangent spheres using an interaction site approximation. The results of this study indicate that local density augmentation and the solvation free energies are particularly sensitive to changes in solute and solvent particle geometry and solute/solvent anisotropic interactions. Density functional theory allowed us to systematically study the effect of a variety of geometric and interaction parameters on the properties and behavior of all the systems. Although more sophisticated, but computationally more demanding, theoretical approaches can be used, our results provide fundamental physical insights into the behavior of real systems and create a solid basis for the development of more realistic models.
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Fernández, Alvarez Víctor Miguel. „A computational approach to the mechanism of light-driven reactions in solution“. Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/402464.

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Aquesta tesi doctoral descriu l'aplicació, d'una combinació de mètodes DFT (Teoria del Funcional de la Densitat) i models cinètics, per elucidar el mecanisme de reaccions en solució iniciades per llum. Aquesta estratègia és usada per estudiar dos tipus de reaccions d'interès comercial. A la primera part, s'analitza el mecanisme de transformacions químiques activades directament per llum. En canvi, la segona part abasta reaccions en què l'activació lumínica passa a través d'un foto-catalitzador. En tots dos casos, els resultats i les propietats experimentals, com ara la selectivitat o el rendiment quàntic, van ser reeixidament reproduïts, i racionalitzats d'acord a les propietats d'estructura electrònica que defineixen els sistemes involucrats. A més, es va demostrar que els models cinètics són crucials per calcular aspectes del mecanisme de transformacions foto-induïdes, ja que la mera comparació de barreres d'energia no té en compte les grans diferències de concentracions presents.
Esta tesis doctoral describe la aplicación, de una combinación de métodos DFT (Teoría del Funcional de la Densidad) y modelos cinéticos, para elucidar el mecanismo de reacciones en solución iniciadas por luz. Esta estrategia es usada para estudiar dos tipos de reacciones de interés comercial. En la primera parte, se analiza el mecanismo de transformaciones químicas activadas directamente por luz. En cambio, la segunda parte abarca reacciones en las que la activación lumínica ocurre a través de un foto-catalizador. En ambos casos, los resultados y las propiedades experimentales, tales como la selectividad o el rendimiento cuántico, fueron exitosamente reproducidos, y racionalizados de acuerdo a las propiedades de estructura electrónica que definen a los sistemas involucrados. Además, se demostró que los modelos cinéticos son cruciales para calcular aspectos del mecanismo de transformaciones foto-inducidas, ya que la mera comparación de barreras de energía no tiene en cuenta las grandes diferencias de concentraciones presentes.
This doctoral thesis describes the application of a combination of Density Functional Theory (DFT) methods and kinetic models to elucidate the mechanism of light-driven synthesis reactions in solution. This strategy is applied to study two types of reactions of commercial interest. In the first part, the mechanism of chemical transformations directly activated by visible light is analyzed. On the other hand, the second part covers reactions in which light activation takes place via a photocatalyst. For both cases, experimental outcomes and properties such as selectivity and quantum yield were correctly reproduced and rationalized on the basis of the electronic structure properties that define the systems involved. In addition, kinetic models proved vital in the computation of mechanistic aspects of photo-induced transformations as mere comparisons of energy barriers fail to account for large differences in concentration present.
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Martins, Ana Caroline Vasconcelos. „GluA2 - Glutamatergic Receptor Study: A Molecular Approach“. reponame:Repositório Institucional da UFC, 2017. http://www.repositorio.ufc.br/handle/riufc/28258.

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Glutamate receptors are the mediators of most excitatory neurotransmission processes in the central nervous system, acting as prominent targets for the treatment of several neurological disorders such as Epilepsy, Amyotrophic Lateral Sclerosis, Parkinson’s disease and Alzheimer’s disease. Hence an improved understanding of how glutamate and other ligands interact with the binding domain, of these receptors, can bring relevant insights to the development of new ligands. Therefore, this work aims to study the GluA2–ligand interaction using the structure of GluA2 co-crystallized with the ligands glutamate, AMPA, kainate and DNQX applying a method based on the Density Functional Theory combined with the molecular fractionation with conjugate caps scheme. To address that the dielectric constant of the GluA2 receptor is not homogeneous, a novel molecular approach was proposed and it was applied to study the interaction between the GluA2 and the ligands glutamate, AMPA, kainate and DNQX. The results obtained, considering the inhomogeneous model, were compared with those obtained using an uniform dielectric function for the GluA2 receptor and with data published in the literature establishing a more detailed description of the relevant amino acid residues for the protein-ligand binding interaction. Molecular dynamics studies and protein DFT calculations usually consider a fixed value for the protein dielectric function. In this work when ε = 1 is considered, many amino acid residues seem important, but when the dielectric constant shield was considered, they lost their relevance. The results for the GluA2-ligand total interaction energy and the D1-ligand and D2-ligand total interaction energy also shed some light on the differentiation between full and partial agonists, and between agonists and antagonists. Additionally, the results allow a hypothesis on the correlation between the Glu705-ligand interaction energy and the ligand action, paving the way for the use of the inhomogeneous dielectric function to study glutamate receptors and other protein-ligand systems. Finally, the results also suggests that for different ligands, different homogeneous dielectric constant will be able to well represent the system GluA2-ligand, making it necessary the previous analyses with the inhomogeneous dielectric constant approach.
Os receptores de glutamato são os mediadores da maioria dos processos de neurotransmissão excitatória no sistema nervoso central, atuando como alvos proeminentes para o tratamento de vários distúrbios neurológicos, como Epilepsia, Esclerose Lateral Amiotrófica, Doença de Parkinson e Doença de Alzheimer. Assim, uma compreensão aprimorada de como o glutamato e outros ligantes interagem com o domínio de interação, desses receptores, pode trazer informações relevantes para o desenvolvimento de novos ligantes. Portanto, este trabalho teve por objetivo estudar a interação GluA2-ligante utilizando a estrutura de GluA2 co-cristalizada com os ligantes Glutamato, AMPA, Cainato e DNQX utilizando método baseado na Teoria do Funcional da Densidade combinado com o esquema de fracionamento molecular com capas conjugadas. Para abordar que a constante dielétrica do receptor GluA2 não é homogênea, foi proposta uma nova abordagem molecular, que foi aplicada para estudar a interação entre a GluA2 e os ligantes Glutamato, AMPA, Cainato e DNQX. Os resultados obtidos, considerando o modelo não-homogêneo, foram comparados com aqueles obtidos usando uma função dielétrica uniforme para o receptor GluA2 e com dados publicados na literatura, estabelecendo uma descrição mais detalhada dos resíduos de aminoácido mais relevantes para a interação proteína-ligante. Estudos de dinâmica molecular e cálculos DFT de sistemas proteicos normalmente consideram um valor fixo para a função dielétrica proteica. Nesse trabalho quando ε = 1 é considerado, muitos resíduos de aminoácido parecem relevantes, mas quando a blindagem da constante dielétrica foi considerada, eles perderam sua relevância. Os resultados apresentados para a energia de interação total GluA2-ligante e a energia de interação total D1-ligante e D2-ligante contribuiu com a diferenciação entre agonistas totais e agonistas parciais e entre agonistas e antagonistas. Além disso, os resultados permitem que seja feita hipótese sobre a correlação entre a energia de interação Glu705-ligante e a ação do ligante, abrindo caminho para o uso da função dielétrica não-homogênea para estudar receptores de glutamato e outros sistemas proteína-ligante. Por fim, os resultados também sugerem que para diferentes ligantes, diferentes constantes dielétricas homogêneas serão capazes de representar bem o sistema GluA2-ligante, tornando necessária a análise prévia com a abordagem da constante dielétrica não-homogênea.
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Zhang, Xuan. „High Precision Dynamic Power System Frequency Estimation Algorithm Based on Phasor Approach“. Thesis, Virginia Tech, 2004. http://hdl.handle.net/10919/31001.

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An internet-based, real-time, Global Positioning System (GPS) ---synchronized relative to the wide-area frequency-monitoring network (FNET) ---has been developed at Virginia Tech. In this FNET system, an algorithm that employs the relationship between phasor angles and deviated frequency [13] is used to calculate both frequency and its rate of change. Tests of the algorithm disclose that, for non-pure sinusoidal input (as compared to pure sinusoidal input), significant errors in the output frequency will result. Three approaches for increasing the accuracy of the output frequency were compared. The first---increasing the number of samples per cycle N---proved ineffective. The second---using the average of the first estimated frequencies rather than the instant first estimated frequency as the resampling frequency---produces a moderate increase in accuracy of the frequency estimation. The third---multiple resampling---significantly increased accuracy. But both the second and the third become ineffective to the extent the input is not pure sinusoidal. From a practical standpoint, attention needs to be paid toward eliminating noise in the input data from the power grid so as to make it more purely sinusoidal. Therefore, it will be worthwhile to test more sophisticated digital filters for processing the input data before feeding it to the algorithm.
Master of Science
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Ponnuchamy, Veerapandian. „Towards A Better Understanding of Lithium Ion Local Environment in Pure, Binary and Ternary Mixtures of Carbonate Solvents : A Numerical Approach“. Thesis, Université Grenoble Alpes (ComUE), 2015. http://www.theses.fr/2015GRENY004/document.

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En raison de l'augmentation de la demande d'énergie, ressources écologiques respectueux de l'environnement et durables (solaires, éoliennes) doivent être développées afin de remplacer les combustibles fossiles. Ces sources d'énergie sont discontinues, étant corrélés avec les conditions météorologiques et leur disponibilité est fluctuant dans le temps. En conséquence, les dispositifs de stockage d'énergie à grande échelle sont devenus incontournables, pour stocker l'énergie sur des échelles de temps longues avec une bonne compatibilité environnementale. La conversion d'énergie électrochimique est le mécanisme clé pour les développements technologiques des sources d'énergie alternatives. Parmi ces systèmes, les batteries Lithium-ion (LIB) ont démontré être les plus robustes et efficaces et sont devenus la technologie courante pour les systèmes de stockage d'énergie de haute performance. Ils sont largement utilisés comme sources d'énergie primaire pour des applications populaires (ordinateurs portables, téléphones cellulaires, et autres). La LIB typique est constitué de deux électrodes, séparés par un électrolyte. Celui-ci joue un rôle très important dans le transfert des ions entre les électrodes fournissant la courante électrique. Ce travail de thèse porte sur les matériaux complexes utilisés comme électrolytes dans les LIB, qui ont un impact sur les propriétés de transport du ion Li et les performances électrochimiques. Habituellement l'électrolyte est constitué de sels de Li et de mélanges de solvants organiques, tels que les carbonates cycliques ou linéaires. Il est donc indispensable de clarifier les propriétés structurelles les plus importantes, et leurs implications sur le transport des ions Li+ dans des solvants purs et mixtes. Nous avons effectué une étude théorique basée sur la théorie du fonctionnelle densité (DFT) et la dynamique moléculaire (MD), et nous avons consideré des carbonates cyclique (carbonate d'éthylène, EC, et carbonate de propylène, PC) et le carbonate de diméthyle, DMC, linéaire. Les calculs DFT ont fourni une image détaillée des structures optimisées de molécules de carbonate et le ion Li+, y compris les groupes pures Li+(S)n (S =EC,PC,DMC et n=1-5), groupes mixtes binaires, Li+(S1)m(S2)n (S1,S2=EC,PC,DMC, m+n=4), et ternaires Li+(EC)l(DMC)m(PC)n (l+m+n=4). L'effet de l'anion PF6 a également été étudié. Nous avons aussi étudié la structure de la couche de coordination autour du Li+, dans tous les cas. Nos résultats montrent que les complexes Li+(EC)4, Li+(DMC)4 et Li+(PC)3 sont les plus stables, selon les valeurs de l'énergie libre de Gibbs, en accord avec les études précédentes. Les énergies libres de réactions calculés pour les mélanges binaires suggèrent que l'ajout de molécules EC et PC aux clusters Li+ -DMC sont plus favorables que l'addition de DMC aux amas Li+-EC et Li+-PC. Dans la plupart des cas, la substitution de solvant aux mélanges binaires sont défavorables. Dans le cas de mélanges ternaires, la molécule DMC ne peut pas remplacer EC et PC, tandis que PC peut facilement remplacer EC et DMC. Notre étude montre que PC tend à substituer EC dans la couche de solvation. Nous avons complété nos études ab-initio par des simulations MD d'une ion Li immergé dans les solvants purs et dans des mélanges de solvants d'intérêt pour les batteries, EC:DMC(1: 1) et EC:DMC:PC(1:1:3). MD est un outil très puissant et nous a permis de clarifier la pertinence des structures découvertes par DFT lorsque le ion est entouré par des solvants mélangés. En effet,la DFT fournit des informations sur les structures les plus stables de groupes isolés, mais aucune information sur leur stabilité ou de la multiplicité (entropie) lorsqu'il est immergé dans un environnement solvant infinie. Les données MD, ainsi que les calculs DFT nous ont permis de donner une image très complète de la structure locale de mélanges de solvants autour le ion lithium, sensiblement amélioré par rapport aux travaux précédents
Due to the increasing global energy demand, eco-friendly and sustainable green resources including solar, or wind energies must be developed, in order to replace fossil fuels. These sources of energy are unfortunately discontinuous, being correlated with weather conditions and their availability is therefore strongly fluctuating in time. As a consequence, large-scale energy storage devices have become fundamental, to store energy on long time scales with a good environmental compatibility. Electrochemical energy conversion is the key mechanism for alternative power sources technological developments. Among these systems, Lithium-ion (Li+) batteries (LIBs) have demonstrated to be the most robust and efficient, and have become the prevalent technology for high-performance energy storage systems. These are widely used as the main energy source for popular applications, including laptops, cell phones and other electronic devices. The typical LIB consists of two (negative and positive) electrodes, separated by an electrolyte. This plays a very important role, transferring ions between the electrodes, therefore providing the electrical current. This thesis work focuses on the complex materials used as electrolytes in LIBs, which impact Li-ion transport properties, power densities and electrochemical performances. Usually, the electrolyte consists of Li-salts and mixtures of organic solvents, such as cyclic or linear carbonates. It is therefore indispensable to shed light on the most important structural (coordination) properties, and their implications on transport behaviour of Li+ ion in pure and mixed solvent compositions. We have performed a theoretical investigation based on combined density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations, and have focused on three carbonates, cyclic ethylene carbonate (EC) and propylene carbonate (PC), and linear dimethyl carbonate (DMC). DFT calculations have provided a detailed picture for the optimized structures of isolated carbonate molecules and Li+ ion, including pure clusters Li+(S)n (S=EC, PC, DMC and n=1-5), mixed binary clusters, Li+(S1)m(S2)n (S1, S2 =EC, PC, DMC, with m+n=4), and ternary clusters Li+(EC)l(DMC)m(PC)n with l+m+n=4. Pure solvent clusters were also studied including the effect of PF6- anion. We have investigated in details the structure of the coordination shell around Li+ for all cases. Our results show that clusters such as Li+(EC)4, Li+(DMC)4 and Li+(PC)3 are the most stable, according to Gibbs free energy values, in agreement with previous experimental and theoretical studies. The calculated Gibbs free energies of reactions in binary mixtures suggest that the addition of EC and PC molecules to the Li+-DMC clusters are more favourable than the addition of DMC to Li+-EC and Li+-PC clusters. In most of the cases, the substitution of solvent to binary mixtures are unfavourable. In the case of ternary mixtures, the DMC molecule cannot replace EC and PC, while PC can easily substitute both EC and DMC molecules. Our study shows that PC tends to substitute EC in the solvation shell. We have complemented our ab-initio studies by MD simulations of a Li-ion when immersed in the pure solvents and in particular solvents mixtures of interest for batteries applications, e.g. , EC:DMC (1:1) and EC:DMC:PC(1:1:3). MD is a very powerful tool and has allowed us to clarify the relevance of the cluster structures discovered by DFT when the ion is surrounded by bulk solvents. Indeed, DFT provides information about the most stable structures of isolated clusters but no information about their stability or multiplicity (entropy) when immersed in an infinite solvent environment. The MD data, together the DFT calculations have allowed us to give a very comprehensive picture of the local structure of solvent mixtures around Lithium ion, which substantially improve over previous work
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Sirikumara, Henaka Rallage Hansika Iroshini. „Engineering structural/electronic properties of layered Selenides : A multi-scale modeling approach“. OpenSIUC, 2020. https://opensiuc.lib.siu.edu/dissertations/1840.

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Since the discovery of graphene, a new era of physics called "Two Dimensional (2D)Materials" has emerged. Group IV and Group III Selenides such as SnSe and InSe arepromising members of the 2D family. Structure of Group IV selenides is unique and highlysensitive to pressure and temperature. To further tweaking their properties by structuralchanges, thorough understanding of how the structure relates to the electronic bands is veryimportant. Based on the results from DFT calculations, I carefully analyzed electronic bandstructures of layered SnSe with various interlayer stacking. The first part of this dissertationdiscussed the possible stacking-dependent indirect-direct transition of bilayer SnSe.By further analysis, these results reveal that the directionality of interlayer interactionsdetermine the critical features of their electronic band structures. Further, it demonstratedthat such changes can be achieved by substitutional chemical doping. Using a multi-scalemodeling approach by combining the result of DFT and Boltzmann Transport Theory, Idiscussed the electron transport properties of co-doped SnSe, a class of thermodynamicallyand dynamically stable structures. The second part discussed on charge transfer across InSe/Gas interface, which showsbi-polar transport properties. This finding is in a good agreement with the recent experimentalobservations. Fundamental understanding of charge transfer in few-layer InSe /gasinterfaces at the atomic level is expected to pave the path for designing gas sensing devices.
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Kuchi, Jayasurya. „AN EFFICIENT APPROACH TO REDUCE TEST APPLICATION TIME THROUGH LIMITED SHIFT OPERATIONS IN SCAN CHAINS“. OpenSIUC, 2017. https://opensiuc.lib.siu.edu/theses/2182.

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Scan Chains in DFT has gained more prominence in recent years due to the increase in the complexity of the sequential circuits. As the test time increases along with the number of memory elements in the circuit, new and improved methods came in to prominence. Even though scan chain increases observability and controllability, a big portion of the time is wasted while shifting in and shifting out the test patterns through the scan chain. This thesis focus on reducing the number of clock cycles that are needed to test the circuit. The proposed Algorithm uses modified shift procedures based on 1) Finding hard to detect faults in the circuit. 2) Productive way to generate test patterns for the combinational blocks in between the flip flops. 3) Rearranging test patterns and changing the shift procedures to achieve fault coverage in reduced number of clock cycles. In this model, the selection process is based on calculating the fault value of a fault and total fault value of the vector which is used to find the hard faults and the order in which the vectors are applied. This method reduces the required number of shifts for detecting the faults and thereby reducing the testing time. This thesis concentrates on appropriate utilization of scan chains for testing the sequential circuits. In this context, the proposed method shows promising results in reduction of the number of shifts, thereby reducing the test time. The experimental results are based on the widely cited ISCAS 89 benchmark circuits.
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Pueschel, Charles A. „First principles approach to understanding stability and phase transitions of metal A(II)B(IV)hexafluorides“. Thesis, Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/54484.

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Bücher zum Thema "DFT approach"

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Parente, Marina, und Carla Sedini. D4T: Design per i territori : approcci, metodi, esperienze. Trento]: LISt Lab, 2018.

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The emotion regulation skills system for cognitively challenged clients: A DBT-informed approach. New York: The Guilford Press, 2015.

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Ingemansson, Mary. "Det kunde lika gärna ha hänt idag": Maj Bylocks Drakskeppstrilogi och historiemedvetande hos barn i mellanåldrarna. Göteborg: Makadam förlag, 2010.

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Eriksson, Olle, Anders Bergman, Lars Bergqvist und Johan Hellsvik. The Atomistic Spin Dynamics Equation of Motion. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0004.

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From the information obtained in DFT, in particular the magnetic moments and the Heisenberg exchange parameters, one has the possibility to make a connection to atomistic spin-dynamics. In this chapter the essential features of this connection is described. It is also discussed under what length and time-scales that this approach is a relevant approximation. The master equation of atomistic spin-dynamics is derived, and discussed in detail. In addition we give examples of how this equation describes the magnetization dynamics of a few model systems.
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Eriksson, Olle, Anders Bergman, Lars Bergqvist und Johan Hellsvik. Aspects of the Solid State. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0002.

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Symmetries play an important role in the theory of the solid state. As will be developed in this Chapter, DFT calculations for crystalline materials are commonly performed for the irreducible part of the first Brillouin zone, an approach which relies on the use of translational and point group symmetries. Two central properties that result from a calculation in reciprocal space are the wave vector resolved energy spectra, the so called band structure, and the energy resolved density of states. For magnetic materials, atomic magnetic moment moments can be defined and calculated, as well as effective inter-atomic exchange interactions.
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Brown, Julie F. Emotion Regulation Skills System for Cognitively Challenged Clients: A DBT-Informed Approach. Guilford Publications, 2015.

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Brown, Julie F. Emotion Regulation Skills System for Cognitively Challenged Clients: A DBT-Informed Approach. Guilford Publications, 2015.

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Edwards, Jane, und Jason Noone. Developmental Music Therapy. Herausgegeben von Jane Edwards. Oxford University Press, 2015. http://dx.doi.org/10.1093/oxfordhb/9780199639755.013.40.

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Developmental music therapy (DMT) is a model that underpins music therapy practice with multiple client groups. The resonances of DMT can be found whenever music therapists use any or all of their understanding of developmental stages, family context, and social and cultural frameworks to consider needs and interactions within individual or group music therapy. Music therapy training courses teach developmental theories, and therefore most practising music therapists use these theoretical perspectives in their interactions with clients. Thus chapter will show how developmental music therapy refers to three major theoretical orientations: (1) Theories of stress, coping, and adaption; (2) Human life span development, including stage models of development, and musical milestones of development; and (3) Ecological perspectives such as Bronfenbrenner’s bioecological model of development (Bronfenbrenner 1979). Boxill consistently termed her approach developmental music therapy (Boxill 1989). Therefore, this chapter provides an overview of Boxill’s writings and theoretical positioning within DMT.
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Launay, Jean-Pierre, und Michel Verdaguer. Basic concepts. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198814597.003.0001.

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The electronic structure of molecules is described, starting from qualitative Molecular Orbital (MO) theory. After the case of simple atoms and molecules, one treats molecular solids and develops the relation between Molecular Orbital theory and band theory. In both cases, one shows that the electronic structure can influence the geometrical structure, through Jahn–Teller effects or Peierls distortion. The effect of interelectronic repulsion, the central problem of Quantum Chemistry, is put in perspective by a synthetic presentation of different approaches: Hartree–Fock Self-Consistent Field with treatment of electron correlation, Valence Bond models, and finally Density Functional Theory methods (DFT). The last section is devoted to quantum tunnelling and its dynamical aspects.
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Brown, Julie F. Emotion Regulation Skills System for Cognitively Challenged Clients: A DBT® -Informed Approach. Guilford Publications, 2015.

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Buchteile zum Thema "DFT approach"

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Sundararajan, D. „Two-Dimensional DFT“. In Fourier Analysis—A Signal Processing Approach, 81–112. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-13-1693-7_4.

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Sundararajan, D. „Properties of the DFT“. In Fourier Analysis—A Signal Processing Approach, 57–80. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-13-1693-7_3.

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Sundararajan, D. „Fast Computation of the DFT“. In Fourier Analysis—A Signal Processing Approach, 293–319. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-13-1693-7_10.

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Chakravarthi, Veena S. „SOC Design for Testability (DFT)“. In A Practical Approach to VLSI System on Chip (SoC) Design, 117–39. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-23049-4_7.

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Chakravarthi, Veena S. „SoC Design for Testability (DFT)“. In A Practical Approach to VLSI System on Chip (SoC) Design, 113–33. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-18363-8_6.

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Gálvez, Oscar Gálvez. „Quantum Chemical Description of Solids: DFT Approach“. In Laboratory Astrophysics, 87–94. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-90020-9_6.

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Nakatani, Naoki, Jia-Jia Zheng und 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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Chakraborty, Arindam, Sudip Pan und Pratim K. Chattaraj. „Biological Activity and Toxicity: A Conceptual DFT Approach“. In Structure and Bonding, 143–79. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-32750-6_5.

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Shao, Nan, Sheng Dai und De-en Jiang. „Aryl-Surface Bonding: A Density Functional Theory (DFT) Simulation Approach“. In Aryl Diazonium Salts, 37–52. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527650446.ch2.

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Fouddad, Fatma Zohra, Latifa Bouzid und Said Hiadsi. „Electronic and Thermoelectric Properties of Lead Sulfide PbS: DFT Approach“. In Advances in Green Energies and Materials Technology, 417–26. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-16-0378-5_54.

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Konferenzberichte zum Thema "DFT approach"

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Medina, Lourdes A., Richard A. Wysk und Gu¨l E. Okudan Kremer. „A Review of Design for X Methods for Medical Devices: The Introduction of a Design for FDA Approach“. In ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-48348.

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This paper focuses on the importance of the regulations, in particular the Food and Drug Administration (FDA), in the development of medical devices. The FDA regulates medical devices to assure that these products are safe and effective before their release into the Unites States market. We introduce the concept of Design for FDA (DfFDA) and describe DfFDA guidelines for medical device development. While many researchers describe the regulations in the form of reviews and models, the literature to date has not reported a DfFDA method. Here, DfFDA is proposed as a method to be used in parallel with other DfX methods when applicable. The DfX methods identified include: Design for Validation (DfV), Design for Reliability (DfR), Design for Quality (DfQ), Design for Manufacturing (DfM), Design for Assembly (DfA) and Design for Usability (DfU). This paper also reviews the literature addressing the FDA regulations and DfX methods, and an overview of the FDA regulations is presented. DfFDA is developed to increase awareness about regulatory compliance and promote designers to consider the regulations throughout the development process of medical devices.
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Patil, Jayashri, Surinder Sood, Yeeshu Manu, Kruttika Golwelker, Shruti Deshpande und Ananth Deepak K. S. „A Formal Approach to Improve Connectivity Coverage in DFD, DFT, DFM, and DFX Domain“. In 2023 IEEE International Test Conference India (ITC India). IEEE, 2023. http://dx.doi.org/10.1109/itcindia59034.2023.10235687.

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Mozuelos, R., Y. Lechuga, M. Martinez und S. Bracho. „Structural DfT Approach on Folded ADCs“. In 2007 14th IEEE International Conference on Electronics, Circuits and Systems (ICECS '07). IEEE, 2007. http://dx.doi.org/10.1109/icecs.2007.4510971.

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Arif, Mohammad. „A novel approach for DFT computation“. In 2015 International Conference on Circuit, Power and Computing Technologies (ICCPCT). IEEE, 2015. http://dx.doi.org/10.1109/iccpct.2015.7159528.

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Gao, Chu, und Qinghua Lai. „DFT approach to arbitrary planar antenna arrays“. In 2016 IEEE International Conference on Electronic Information and Communication Technology (ICEICT). IEEE, 2016. http://dx.doi.org/10.1109/iceict.2016.7879739.

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Winograd, Joseph M., und S. Hamid Nawab. „Mixed-radix approach to incremental DFT refinement“. In SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, herausgegeben von Franklin T. Luk. SPIE, 1995. http://dx.doi.org/10.1117/12.211417.

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Kanekawa, Nobuyasu. „Industrial Approach for Dependability“. In 2010 IEEE International Symposium on Defect and Fault Tolerance in VLSI Systems (DFT). IEEE, 2010. http://dx.doi.org/10.1109/dft.2010.43.

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Renold Sam Vethamuthu, E., S. Sivanantham und R. Sakthivel. „Implementation of Hierarchical DFT Approach for Better Testability“. In 2018 International Conference on Emerging Trends and Innovations In Engineering And Technological Research (ICETIETR). IEEE, 2018. http://dx.doi.org/10.1109/icetietr.2018.8529130.

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Majumdar, Sangita, und Amlan K. Roy. „Shell-confined He atom: A DFT–based approach“. In INTERNATIONAL CONFERENCE ON MINERALS, MATERIALS AND MANUFACTURING METHODS (ICMMMM). AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0158614.

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Jas, Abhijit, Yi-Shing Chang und Sreejit Chakravarty. „An Approach to Minimizing Functional Constraints“. In 2006 21st IEEE International Symposium On Defect and Fault Tolerance in VLSI Systems. IEEE, 2006. http://dx.doi.org/10.1109/dft.2006.13.

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Berichte der Organisationen zum Thema "DFT approach"

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Kraus, P., G. Huppmann und A. Heiming. ARGE DFC - A European approach to MCFC commercialization. Office of Scientific and Technical Information (OSTI), Dezember 1996. http://dx.doi.org/10.2172/460154.

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Leszczynski, Jerzy. Development of efficient solar cells using combination of QSPR and DFT approaches. Office of Scientific and Technical Information (OSTI), Mai 2021. http://dx.doi.org/10.2172/1785077.

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Roy, Subrata, Chin-Cheng Wang und Ryan Durscher. DCT-TCI: Real Gas Characterization of Plasma Flow Control - An Integrated Approach. Fort Belvoir, VA: Defense Technical Information Center, Dezember 2011. http://dx.doi.org/10.21236/ada564235.

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Galeano-Ramírez, Franky Juliano, Nicolás Martínez-Cortés, Carlos D. Rojas-Martínez und Margaret Guerrero. Nowcasting Colombian Economic Activity: DFM and Factor-MIDAS approaches. Banco de la República, August 2021. http://dx.doi.org/10.32468/be.1168.

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Economic policy decision-making requires constantly assessing the state of economic activity. However, this is not an easy task: official figures have significant lags, and the timely information is usually partial and has different frequencies. This paper applies two types of short-term forecasting methodologies (Factor-MIDAS and DFM) for Colombian economic activity involving information with mixed frequencies. We present a heuristic process to select relevant variables, and we evaluate the proposed models' fits by comparing them with traditional forecasting methodologies. Overall, DFM and Factor-MIDAS forecasts are better than those generated by conventional methodologies, especially as the flow of information increases. In times of COVID-19, the model with the best relative fit was the DFM.
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Pehme, P., B. Parker, S. Sterling, H. Crow, S. Chapman und M. Kearney. Investigation of the Potsdam Group sandstone aquifer vulnerability with the DFN-M approach. Natural Resources Canada/ESS/Scientific and Technical Publishing Services, 2018. http://dx.doi.org/10.4095/306559.

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Wong, Bryan. Large-Scale, GPU-Enhanced DFTB Approaches for Probing Multi-Component Alloys. Office of Scientific and Technical Information (OSTI), September 2021. http://dx.doi.org/10.2172/1818368.

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van der Heijden, Joost. Optimizing electron temperature in quantum dot devices. QDevil ApS, März 2021. http://dx.doi.org/10.53109/ypdh3824.

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The performance and accuracy of quantum electronics is substantially degraded when the temperature of the electrons in the devices is too high. The electron temperature can be reduced with appropriate thermal anchoring and by filtering both the low frequency and radio frequency noise. Ultimately, for high performance filters the electron temperature can approach the phonon temperature (as measured by resistive thermometers) in a dilution refrigerator. In this application note, the method for measuring the electron temperature in a typical quantum electronics device using Coulomb blockade thermometry is described. This technique is applied to find the readily achievable electron temperature in the device when using the QFilter provided by QDevil. With our thermometry measurements, using a single GaAs/AlGaAs quantum dot in an optimized experimental setup, we determined an electron temperature of 28 ± 2 milli-Kelvin for a dilution refrigerator base temperature of 18 milli-Kelvin.
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Alhasson, Haifa F., und 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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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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Kelbesa, Megersa. Digital Service Taxes and Their Application. Institute of Development Studies (IDS), Dezember 2021. http://dx.doi.org/10.19088/k4d.2021.135.

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Many developing economies have seen a rise in e-commerce activity within their borders, and a decline in income from traditional industries as a result of COVID-19, meaning the digital economy offers a potentially unexploited source of tax revenue. . As a result, more developing countries may soon begin adopting some sort of digital tax. The economic activities which may be subject to the Digital Services Tax (DST) may vary from country to country. It will, therefore, be necessary for businesses operating in multiple jurisdictions across developing countries to keep up with the changes in digital taxes. Before implementing a DST scheme, developing countries are advised to perform an in-depth cost-benefit analysis and due considerations. Some developing (and several developed) countries have already unilaterally implemented a “provisional” DST system. Other developing countries are on the process of implementing DST or have simply announced that they will implement a DST soon. Although most of the countries so far actively working on DST (are rich countries, a growing list of developing countries are joining the process. Some examples include the following: Malaysia, Indonesia, Kenya, Nigeria, Argentina and, Chile. It is important to mention that the literature on DST is very limited – although growing, and the evidence base around the economic impacts is particularly scarce. This is partly due to the quite recent nature of DST implementation. The evidence is even scarcer for developing countries – Due to these limitations, this rapid evidence review looks at different types of available literature – including reports and blogs issued by international financial institutions and development agencies. The rest of the report will give an overview of key proposed approaches to tax the digital economy, provide a very brief account of the economic impact of DST, provide a brief mapping of the implementation of digital service taxes in developing countries, provide a brief description of each DST system and about the economic impact of the DST, finally a brief account or attributes of a “good” DST system.
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