Search results for "RELATION"
showing 10 items of 10542 documents
IMAGE PROCESSING IN POLLUTION VULNERABILITY ASSESSMENT OF SICILY AQUIFERS
2009
It is generally acknowledged that vulnerability mapping represents an essential tool for territory management. Intrinsic vulnerability can be generally described as “the susceptibility of the aquifer systems, in their different components and in different geometric and hydrodynamics situations, to swallow and diffuse, also mitigating the effects, a fluid or water-transported pollutant, in such a way to produce impact on the groundwater quality, in space and time”. Assessment procedures of vulnerability consider a number of parameters, the estimation of which is usually difficult and very often insufficient to correctly represent aquifer’s features. As aquifers are closely influenced by nume…
WWOX-related encephalopathies: delineation of the phenotypical spectrum and emerging genotype-phenotype correlation
2014
International audience; BACKGROUND:Homozygous mutations in WWOX were reported in eight individuals of two families with autosomal recessive spinocerebellar ataxia type 12 and in two siblings with infantile epileptic encephalopathy (IEE), including one who deceased prior to DNA sampling.METHODS:By combining array comparative genomic hybridisation, targeted Sanger sequencing and next generation sequencing, we identified five further patients from four families with IEE due to biallelic alterations of WWOX.RESULTS:We identified eight deleterious WWOX alleles consisting in four deletions, a four base-pair frameshifting deletion, one missense and two nonsense mutations. Genotype-phenotype correl…
Correction: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
2015
We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated “on-the-fly” by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows for very precise finite temperature quantum molecular dynamics simulations. The predictive power of this novel approach is illustrated on the example of the protonated water dimer, where the impact of nuclear quantum effects on its structure and the 1H magnetic shielding tensor are discussed in detail.
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
2019
Abstract Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected triple excitations (CCSD(T)) in the complete basis set (CBS) limit are reported. Both 3-parameter exponential and 2-parameter inverse-power fits vs. the cardinal number of basis set, as well as the number of basis functions were analyzed and compared with one of the most extensive CCSD(T) results reported recently. The obtained results for both Jensen- and Dunning-type basis sets underestimat…
New-stage discharge relationship for weirs of finite crest lenght
2014
AbstractThe flow process of weirs of finite crest length is analyzed on the basis of the dimensional analysis and incomplete self-similarity theory. The crest length is incorporated in the functional stage-discharge relationship for weirs of finite crest length. The theoretically deduced stage-discharge formula was then calibrated using the experimental data compiled in this research. According to the current experimental data it is also concluded that the performance of the proposed stage-discharge formula is better than the previous dimensional stage-discharge formulae. Also, the proposed stage-discharge formula is applicable for all types of the weirs, i.e., long-crested, broad-crested, …
Towards bioarrays of cellular-like compartments for monitoring few molecular binding events
2016
The aim of this work is to artificially reproduce scalable cellular-like compartments on a chip, thus realizing specialized small volume systems to study the behaviour of interacting biomolecules by few binding events. In particular, we show an unprecedented solution-based protein-binding assay based on arrays of oil-confined water droplets containing protein targets, labelled ligands and other compounds.
OpenMolcas: From Source Code to Insight
2019
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…
Fast relaxation phenomena and slow mode in extended thermodynamics of superfluids
2003
A macroscopic monofluid model of liquid helium II which is based on extended thermodynamics was formulated in previous works, both in the presence and in the absence of dissipative phenomena. In all these studies, the time evolution of the nonequilibrium stress tensor was neglected, putting the relaxation times @t"0 and @t"2 of the nonequilibrium pressure and of the stress deviator equal to zero. In this work, the time evolution of these fields is not neglected and the complete model with 14 fields is studied, in the linear approximation. The propagation of waves is studied and a dispersion relation of degree 14 is obtained. The solutions of this equation are carried out, perturbing the sol…
Towards an efficient epsilon near-zero-based wavefront shaper
2017
Although epsilon-near-zero (ENZ) metamaterials offer many unconventional ways to play with light, the optical impedance mismatch with surroundings can limit the efficiency of future devices. An original example of ENZ-based applications is the wavefront shaping, but up to now devices have transmission efficiency as low as 10-5 [1]. Here, we report strategies to enhance the transmittance through ENZ layer and we demonstrate an enhancement by four orders of magnitude of the transmittance, which reaches up to 15% in the context of ENZ-based wavefront shaping [2].
Improving the transmittance of an epsilon-near-zero-based wavefront shaper
2016
Although Epsilon-Near-Zero metamaterials (ENZ) offer many unconventional ways to play with light, the optical impedance mismatch with surroundings can limit the efficiency of future devices. We report here on the improvement of the transmittance of an Epsilon-Near-Zero (ENZ) wavefront shaper. We first address in this paper the way to enhance the transmittance of a plane wave through a layer of ENZ material thanks to a numerical optimization approach based on the Transfer Matrix Method. We then transpose the one dimensional approach to a two dimensional case where the emission of a dipole is shaped into a plane wave by an ENZ device with a design that optimizes the transmittance. As a result…