Search results for "CIENCIAS NATURALES Y EXACTAS"
showing 10 items of 280 documents
Adsorption dynamics of molecular nitrogen at an Fe(111) surface.
2017
We present an extensive theoretical study of N adsorption mechanisms on an Fe(111) surface. We combine the static analysis of a six-dimensional potential energy surface (6D-PES), based on ab initio density functional theory (DFT) calculations for the system, with quasi-classical trajectory (QCT) calculations to simulate the adsorption dynamics. There are four molecular adsorption states, usually called γ, δ, α, and ε, arising from our DFT calculations. We find that N adsorption in the γ-state is non-activated, while the threshold energy is associated with the entrance channel for the other three adsorption states. Our QCT calculations confirm that there are activated and nonactivated paths …
Development of a general model to estimate the instantaneous, daily, and daytime net radiation with satellite data on clear-sky days
2015
Net radiation is a key variable in computing evapotranspiration and is a driving force in many other physical and biological processes. Remote sensing techniques provide an unparalleled spatial and temporal coverage of land-surface attributes, and thus several studies have attempted to estimate net radiation by combining remote sensing observations with surface and atmospheric data. However, remote sensing provides instantaneous data, when many applications and models need information at other temporal scales. In this work, a new general methodology is proposed to estimate daily and daytime net radiation and to retrieve the diurnal cycle of net radiation. Four images were acquired on differ…
Synthesis and characterization of a Cu(II) complex of 2-benzylmercapto-5- methyl-1,3,4-thiadiazole (C10H10N2S 2)
2008
A Cu(II) complex of 2-benzylmercapto-5-methyl-1,3,4-thiadiazole was synthesized and characterized. The crystal structure of the copper complex and the free ligand were determined by single-crystal X-ray diffraction at room temperature: {[Cu(C10H10N2S2) 2(Cl)2], P1 triclinic, a = 8.1450(2) Å, b = 8.1690(2) Å, c = 10.8180(3) Å, α = 97.4040(12)°, β = 101.6270(11)°, γ = 116.1431(14)°; C10H10N2S2 ligand, Pbca orthorhombic, a = 8.7938(7) Å, b = 9.6491(7) Å, c = 25.3552(18) Å}. The metal complex framework consists of discrete units that provide crystalline stability through a network of van der Waals contacts. The Cu(II) is coordinated by two chloride ions and two 2-benzylmercapto-5-methyl-1,3,4- …
Understanding the participation of 3-nitropyridine in polar Diels–Alder reactions. A DFT study
2015
The reactivity of 3-nitropyridine acting as an electrophilic dienophile in polar Diels-Alder (P-DA) reactions toward three different dienes of increased nucleophilicity has been theoretically studied using DFT methods at the MPWB1K/6-31G(d) level. It has been observed that this aromatic heterocyclic system suffers cycloaddition reactions yielding isoquinoline derivatives. The present DFT study establishes that while the P-DA reactions with isoprene and 1-methoxy-1,3-butadiene take place through a two-stage one-step mechanism, the use of the strong nucleophilic Danishefsky's diene changes the mechanism to a two-step one with formation of a zwitterionic intermediate. These P-DA reactions are …
Diffraction by fractal metallic supergratings.
2007
The reflectance of corrugated surfaces with a fractal distribution of grooves is investigated. Triadic and polyadic Cantor fractal distributions are considered, and the reflected intensity is compared with that of the corresponding periodic structure. The self-similarity property of the response is analyzed when varying the depth of the grooves and the lacunarity parameter. The results confirm that the response is self-similar for the whole range of depths considered, and this property is also maintained for all values of the lacunarity parameter. © 2007 Optical Society of America. Fil: Skigin, Diana Carina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación…
Pressure-Induced Hexagonal to Monoclinic Phase Transition of Partially Hydrated CePO4
2019
We present a study of the pressure dependence of the structure of partially hydrated hexagonal CePO 4 up to 21 GPa using synchrotron powder X-ray diffraction. At a pressure of 10 GPa, a second-order structural phase transition is observed, associated with a novel polymorph. The previously unknown high-pressure phase has a monoclinic structure with a similar atomic arrangement as the low-pressure phase, but with reduced symmetry, belonging to space group C2. Group-subgroup relations hold for the space symmetry groups of both structures. There is no detectable volume discontinuity at the phase transition. Here we provide structural information on the new phase and determine the axial compress…
Cluster values of holomorphic functions of bounded type
2015
We study the cluster value theorem for Hb(X), the Fréchet algebra of holomorphic functions bounded on bounded sets of X. We also describe the (size of) fibers of the spectrum of Hb(X). Our results are rather complete whenever X has an unconditional shrinking basis and for X = ℓ1. As a byproduct, we obtain results on the spectrum of the algebra of all uniformly continuous holomorphic functions on the ball of ℓ1. Fil: Aron, Richard Martin. Kent State University; Estados Unidos Fil: Carando, Daniel Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Investigaciones Matemáticas ; Argentina Fil: Lassalle, S…
Structure of distributions generated by the scenery flow
2015
We expand the ergodic theory developed by Furstenberg and Hochman on dynamical systems that are obtained from magnifications of measures. We prove that any fractal distribution in the sense of Hochman is generated by a uniformly scaling measure, which provides a converse to a regularity theorem on the structure of distributions generated by the scenery flow. We further show that the collection of fractal distributions is closed under the weak topology and, moreover, is a Poulsen simplex, that is, extremal points are dense. We apply these to show that a Baire generic measure is as far as possible from being uniformly scaling: at almost all points, it has all fractal distributions as tangent …
Temperature and doping dependence of normal state spectral properties in a two-orbital model for ferropnictides
2016
Using a second-order perturbative Green's functions approach we determined the normal state single-particle spectral function $A(\vec{k},\omega)$ employing a minimal effective model for iron-based superconductors. The microscopic model, used before to study magnetic fluctuations and superconducting properties, includes the two effective tight-binding bands proposed by S.Raghu et al. [Phys. Rev. B 77, 220503 (R) (2008)], and intra- and inter-orbital local electronic correlations, related to the Fe-3d orbitals. Here, we focus on the study of normal state electronic properties, in particular the temperature and doping dependence of the total density of states, $A(\omega)$, and of $A(\vec{k},\o…
Pathway network inference from gene expression data
2014
[EN] Background: The development of high-throughput omics technologies enabled genome-wide measurements of the activity of cellular elements and provides the analytical resources for the progress of the Systems Biology discipline. Analysis and interpretation of gene expression data has evolved from the gene to the pathway and interaction level, i.e. from the detection of differentially expressed genes, to the establishment of gene interaction networks and the identification of enriched functional categories. Still, the understanding of biological systems requires a further level of analysis that addresses the characterization of the interaction between functional modules. Results: We presen…