Search results for "FUNCTIONAL"
showing 10 items of 4822 documents
Edelstein-Suzuki-type resuls for self-mappings in various abstract spaces with application to functional equations
2016
Abstract The fixed point theory provides a sound basis for studying many problems in pure and applied sciences. In this paper, we use the notions of sequential compactness and completeness to prove Eldeisten-Suzuki-type fixed point results for self-mappings in various abstract spaces. We apply our results to get a bounded solution of a functional equation arising in dynamic programming.
Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions
2011
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchange and correlation. The calculated conductance of benzenedithiol and benzenediamine is one-fifth that predicted by standard density functional theory (DFT), in very good agreement with experiments. In contrast, the widely studied benzenedithiolate structure is found to have a significantly higher conductance due to the unsaturated sulfur bonds. These findings suggest that more complex gold-thiolate structures where the thiolate anchors are chemic…
Coupled theoretical and experimental studies for the radiation hardening of silica-based optical fibers
2014
International audience; We applied theoretical and experimental spectroscopy tools to ad hoc silica-based "canonical" samples to characterize the influence of several dopants and of some drawing process parameters on their radiation sensitivities. We present in this paper, the recent advances and results occurring from our coupled approach. On the experimental side, we studied the doping influence on the response of optical fibers and showed that changing the drawing parameters has a negligible influence on the fiber response in the case of specialty fibers. We focus mainly on the ${rm SiE}^prime$ defect that is observed through Electron Paramagnetic Resonance (EPR) measurements in all cano…
tappAS: a comprehensive computational framework for the analysis of the functional impact of differential splicing
2019
AbstractTraditionally, the functional analysis of gene expression data has used pathway and network enrichment algorithms. These methods are usually gene rather than transcript centric and hence fall short to unravel functional roles associated to posttranscriptional regulatory mechanisms such as Alternative Splicing (AS) and Alternative PolyAdenylation (APA), jointly referred here as Alternative Transcript Processing (AltTP). Moreover, short-read RNA-seq has serious limitations to resolve full-length transcripts, further complicating the study of isoform expression. Recent advances in long-read sequencing open exciting opportunities for studying isoform biology and function. However, there…
Role of cyclic nucleotide phosphodiesterase isoenzymes in contractile responses of denuded rat aorta related to various Ca 2+ sources
2001
We have examined the cyclic nucleotide phosphodiesterase isoforms (PDE) involved in the contractile response of rat aorta to different agonists and different experimental procedures for use in functional studies. The inhibitory effect of AAL 05 on the different PDEs isolated from bovine aortic smooth muscle was examined. Compound AAL 05 appeared to be a selective PDE3 inhibitor. We analyzed the ability of the non-selective inhibitor IBMX (3-isobutyl-1-methylxanthine) and the isoenzyme selective inhibitors nimodipine (type 1), AAL 05 (6-(N-methyl-N-cyclohexyl butyl carboxamide) quinolin-2-one) and SKF 94120 (5-(4-acetamidophenyl) pyrazin-2(1H)-one; type3), rolipram (type4) and zaprinast (typ…
Usher syndrome and Leber congenital amaurosis are molecularly linked via a novel isoform of the centrosomal ninein-like protein.
2009
Contains fulltext : 80984.pdf (Publisher’s version ) (Closed access) Usher syndrome (USH) and Leber congenital amaurosis (LCA) are autosomal recessive disorders resulting in syndromic and non-syndromic forms of blindness. In order to gain insight into the pathogenic mechanisms underlying retinal degeneration, we searched for interacting proteins of USH2A isoform B (USH2A(isoB)) and the LCA5-encoded protein lebercilin. We identified a novel isoform of the centrosomal ninein-like protein, hereby named Nlp isoform B (Nlp(isoB)), as a common interactor. Although we identified the capacity of this protein to bind calcium with one of its three EF-hand domains, the interacton with USH2A(isoB) did …
3D Ruthenium Nanoparticle Covalent Assemblies from Polymantane Ligands for Confined Catalysis
2020
International audience; The synthesis of metal nanoparticle (NP) assemblies stabilized by functional molecules is an important research topic in nanoscience, and the ability to control interparticle distances and positions in NP assemblies is one of the major challenges in designing and understanding functional nanostructures. Here, two series of functionalized adamantanes, bis-adamantanes, and diamantanes, bearing carboxylic acid or amine functional groups, were used as building blocks to produce, via a straightforward method, networks of ruthenium NPs. Both the nature of the ligand and the Ru/ligand ratio affect the interparticle distance in the assemblies. The use of 1,3-adamantanedicarb…
Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study
2014
The physisorption of molecular hydrogen onto coronene is studied using a multi-scale theoretical approach with Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations. We consider two different kinds of model conformation for the approach of hydrogen towards the coronene i.e., systematic and random. For the systematic attack of hydrogen over coronene, the resulting potential energy profiles from DFT analysis are further found to resemble the Morse potential, and even the highly flexible Murrell–Sorbie (M–S) potential. The resulting M–S fitting also shows a zero-point energy correction of ∼16–17%. On the other hand, the potential energies from the random approach…
π-Extended Pyrene-Fused Double [7]Carbohelicene as a Chiral Polycyclic Aromatic Hydrocarbon
2019
A π-extended double [7]carbohelicene 2 with fused pyrene units was synthesized, revealing considerable intra- and intermolecular π–π interactions as confirmed with X-ray crystallography. As compared to the previous double [7]carbohelicene 1, the π-extended homologue 2 demonstrated considerably red-shifted absorption with an onset at 645 nm (1: 550 nm) corresponding to a smaller optical gap of 1.90 eV (1: 2.25 eV). A broad near-infrared emission from 600 to 900 nm with a large Stokes shift of ∼100 nm (2.3 × 103 cm–1) was recorded for 2, implying formation of an intramolecular excimer upon excitation, which was corroborated with femtosecond transient absorption spectroscopy. Moreover, 2 revea…
Ab initio simulations on AgCl(111) surface and AgCl(111)/α-Al2O3(0001) interface
2005
The defect chemistry and ionic transport properties of the AgCl(111)/α-Al 2 O 3 (0001) interface were consid by using ab initio slab calculations. These calculations were performed in the framework of plane-wave basis combined with the density functional theory (DFT), as implemented into the VASP computer code, and Gaus basis set combined with the Hartree-Fock method (CRYSTAL-98 code). We analyze the electron density distribu on the interface and the electrostatic potential distribution near the AgCl surface. The size of the silver ion is great to enter the corundum surface layer and to create excess silver ions in this way. This is in agreement the experiments on heterogeneous doping of Ag…