Search results for "Computation"

The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models

2015

Abstract Extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (MD) simulations are two complementary techniques widely used to study the atomic structure of materials. Their combined use, known as the MD-EXAFS approach, allows one to access the structural information, encoded in EXAFS, far beyond the nearest coordination shells and to validate the accuracy of the interaction potential models. In this study we demonstrate the use of the MD-EXAFS method for a validation of several force-field models on an example of the cubic-perovskite SrTiO3 and hexagonal wurtzite-type ZnO crystals.

Wavelet data analysis of EXAFS spectra

2009

Abstract The application of wavelet transform to the analysis of the extended X-ray absorption fine structure (EXAFS) from perovskite-type compounds is presented on the example of the Re L 3 -edge in ReO 3 and Co K-edge in LaCoO 3 . We propose a modified wavelet transform procedure, which allows better discrimination of the overlapped contributions into the EXAFS signal.

Ultrafast Dynamics of Dansylated POPAM Dendrimers and Energy Transfer in their Dye Complexes

2009

We have studied internal dynamics of dansylated poly(propyleneamine) dendrimers of different generations in solution and excitation energy transfer from dansyl chromophores to xanthene dyes that form van der Waals complexes with the dendrimers

Encapsulation of Xenon by a Self-Assembled Fe4L6 Metallosupramolecular Cage

2015

We report (129)Xe NMR experiments showing that a Fe4L6 metallosupramolecular cage can encapsulate xenon in water with a binding constant of 16 M(-1). The observations pave the way for exploiting metallosupramolecular cages as economical means to extract rare gases as well as (129)Xe NMR-based bio-, pH, and temperature sensors. Xe in the Fe4L6 cage has an unusual chemical shift downfield from free Xe in water. The exchange rate between the encapsulated and free Xe was determined to be about 10 Hz, potentially allowing signal amplification via chemical exchange saturation transfer. Computational treatment showed that dynamical effects of Xe motion as well as relativistic effects have signific…

Assessing the root of bilaterian animals with scalable phylogenomic methods.

2009

A clear picture of animal relationships is a prerequisite to understand how the morphological and ecological diversity of animals evolved over time. Among others, the placement of the acoelomorph flatworms, Acoela and Nemertodermatida, has fundamental implications for the origin and evolution of various animal organ systems. Their position, however, has been inconsistent in phylogenetic studies using one or several genes. Furthermore, Acoela has been among the least stable taxa in recent animal phylogenomic analyses, which simultaneously examine many genes from many species, while Nemertodermatida has not been sampled in any phylogenomic study. New sequence data are presented here from org…

Molecular Mechanisms Involved in the Adaptive Evolution of Industrial Yeasts

2006

Methods to Compute Pressure and Wall Tension in Fluids containing Hard Particles

2011

Colloidal systems are often modelled as fluids of hard particles (possibly with an additional soft attraction, e.g. caused by polymers also contained in the suspension). in simulations of such systems, the virial theorem cannot be straightforwardly applied to obtain the components of the pressure tensor. In systems confined by walls, it is hence also not straightforward to extract the excess energy due to the wall (the "wall tension") from the pressure tensor anisotropy. A comparative evaluation of several methods to circumvent this problem is presented, using as examples fluids of hard spheres and the Asakura-Oosawa model of colloid-polymer mixtures with a size ratio $q=0.15$ (for which th…

Hardware Computation of Moment Functions in a Silicon Retina Using Binary Patterns

2006

International audience; We present in this paper a method for implementing moment functions in a CMOS retina for shape recognition applications. The method is based on the use of binary patterns and it allows the computation of different moment functions such geometric and Zernike moments of any orders by an adequate choice of the binary patterns. The advantages of the method over other methods described in the literature is that it is particularly suitable for the design of a programmable retina circuit where moment functions of different orders are obtained by simply loading the correct binary patterns into the memory devices implemented on the circuit. The moment values computed by the m…

Data structures and algorithms for topological analysis

2014

International audience; One of the steps of geometric modeling is to know the topology and/or the geometry of the objects considered. This paper presents different data structures and algorithms used in this study. We are particularly interested by algebraic structures, eg homotopy and homology groups, the Betti numbers, the Euler characteristic, or the Morse-Smale complex. We have to be able to compute these data structures, and for (homotopy and homology) groups, we also want to compute their generators. We are also interested in algorithms CIA and HIA presented in the thesis of Nicolas DELANOUE, which respectively compute the connected components and the homotopy type of a set defined by…

Traitement des variabilités métier dans les Systèmes d'Information biologiques

2012

International audience; Les systèmes d'information scientifique nécessitent des fonctionnalités pour supporter deux types de variabilités majeures, la variabilité inter-acteurs et la variabilité inter-études. Nous traitons la variabilité inter-acteurs par un système d'importation des données garant de la qualité des données et la variabilité inter-études par l'utilisation d'un mécanisme d'annotation couplé au mécanisme de persistance. Afin de contrôler la qualité des données lors de leur importation en provenance de différents acteurs ou lors de leur annotation, nous proposons une approche basée sur deux niveaux de connaissance : 1) la connaissance relative aux applications du SI est représ…