Search results for "DF"
showing 10 items of 1699 documents
Dimensionality of the Superconductivity in the Transition Metal Pnictide WP
2020
We report theoretical and experimental results on the transition metal pnictide WP. The theoretical outcomes based on tight-binding calculations and density functional theory indicate that WP is a three-dimensional superconductor with an anisotropic electronic structure and nonsymmorphic symmetries. On the other hand, magnetoresistance experimental data and the analysis of superconducting fluctuations of the conductivity in external magnetic field indicate a weakly anisotropic three-dimensional superconducting phase.
DFT/TD-DFT Framework of Mixed-Metal Complexes with Symmetrical and Unsymmetrical Bridging Ligands—Step-By-Step Investigations: Mononuclear, Dinuclear…
2021
Recently, mono- and dinuclear complexes have been in the interest of scientists due to their potential application in optoelectronics. Herein, progressive theoretical investigations starting from mononuclear followed by homo- and heterometallic dinuclear osmium and/or ruthenium complexes with NCN-cyclometalating bridging ligands substituted by one or two kinds of heteroaryl groups (pyrazol-1-yl and 4-(2,2-dimethylpropyloxy)pyrid-2-yl) providing the short/long axial symmetry or asymmetry are presented. Step-by-step information about the particular part that built the mixed-metal complexes is crucial to understanding their behavior and checking the necessity of their eventual studies. Evaluat…
Overview of the JET results in support to ITER
2017
The 2014–2016 JET results are reviewed in the light of their significance for optimising the ITER research plan for the active and non-active operation. More than 60 h of plasma operation with ITER first wall materials successfully took place since its installation in 2011. New multi-machine scaling of the type I-ELM divertor energy flux density to ITER is supported by first principle modelling. ITER relevant disruption experiments and first principle modelling are reported with a set of three disruption mitigation valves mimicking the ITER setup. Insights of the L–H power threshold in Deuterium and Hydrogen are given, stressing the importance of the magnetic configurations and the recent m…
Pigment epithelium-derived factor is a niche signal for neural stem cell renewal.
2006
Adult stem cells are characterized by self-renewal and multilineage differentiation, and these properties seem to be regulated by signals from adjacent differentiated cell types and by extracellular matrix molecules, which collectively define the stem cell "niche." Self-renewal is essential for the lifelong persistence of stem cells, but its regulation is poorly understood. In the mammalian brain, neurogenesis persists in two germinal areas, the subventricular zone (SVZ) and the hippocampus, where continuous postnatal neuronal production seems to be supported by neural stem cells (NSCs). Here we show that pigment epithelium-derived factor (PEDF) is secreted by components of the murine SVZ a…
Dynamical amplification of electric polarization through nonlinear phononics in 2D SnTe
2020
Ultrafast optical control of ferroelectricity using intense terahertz fields has attracted significant interest. Here we show that the nonlinear interactions between two optical phonons in SnTe, a two-dimensional in-plane ferroelectric material, enables a dynamical amplification of the electric polarization within subpicoseconds time domain. Our first-principles time-dependent simulations show that the infrared-active out-of-plane phonon mode, pumped to nonlinear regimes, spontaneously generates in-plane motions, leading to rectified oscillations in the in-plane electric polarization. We suggest that this dynamical control of ferroelectric material, by nonlinear phonon excitation, can be ut…
Global RDF Vector Space Embeddings
2017
Vector space embeddings have been shown to perform well when using RDF data in data mining and machine learning tasks. Existing approaches, such as RDF2Vec, use local information, i.e., they rely on local sequences generated for nodes in the RDF graph. For word embeddings, global techniques, such as GloVe, have been proposed as an alternative. In this paper, we show how the idea of global embeddings can be transferred to RDF embeddings, and show that the results are competitive with traditional local techniques like RDF2Vec.
Efficient evaluation for a subset of recursive queries
1991
Abstract We consider the efficient evaluation of recursive queries in logic databases where the queries are expressed using a Datalog program (function-free Horn-clause program) that contains only regularly or linearly recursive predicates. Using well-known results on graph traversal, we develop an efficient algorithm for evaluating relations defined by a binary-chain program. We also present a transformation by which the evaluation of a subset of queries involving nonbinary relations can be reduced to the evaluation of binary-chain queries. This transformation is guided by the choice of bound arguments in the query, and the bindings are propagated through the program so that in the evaluat…
Approximate Matching over Biological RDF Graphs
2012
In the last few years, the amount of biological interaction data discovered and stored in public databases (e.g., KEGG [2]) considerably increased. To this aim, RDF is a powerful representation for interactions (or pathways), since they can be modeled as directed graphs, often referred to as biological networks, where nodes represent cellular components and the (labeled or unlabeled) edges correspond to interactions among components. Often for a given organism some components are known to be linked by well studied interactions. Such groups of components are called modules and they can be represented by sub-graphs in the corresponding biological network model. At today, one of the most impor…
IR fingerprints of U(VI) nitrate monoamides complexes: a joint experimental and theoretical study.
2010
Infrared spectra of 0.5 mol·L-1 uranium(VI) nitrate monoamide complexes in toluene have been recorded and compared with infrared spectra calculated by DFT. The investigated monoamides were N,N- dimethylformamide (DMF), N,N-dibutylformamide (DBF), and N,N- dicyclohexylformamide (DcHF). The validity of DFT calculations for describing uranium nitrate monoamide complexes has been confirmed as a fair agreement between experimental and calculated spectra was obtained. Furthermore, a topological analysis of the electron density has been carried out to characterize monoamide-uranium interactions. From this work, it appears that the increase of stability of uranylmonoamide complexes may be directly …
Descriptional and Computational Complexity of the Circuit Representation of Finite Automata
2018
In this paper we continue to investigate the complexity of the circuit representation of DFA—BC-complexity. We compare it with nondeterministic state complexity, obtain upper and lower bounds which differ only by a factor of 4 for a Binary input alphabet. Also we prove that many simple operations (determining if a state is reachable or if an automaton is minimal) are PSPACE-complete for DFA given in circuit representation.