Search results for "ExAC"

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- …

Un delicato equilibrio tra macchine, algebra e geometria: Descartes e una possibile estensione differenziale

Simultaneous clean up of fish fat containing low levels of residues and separation of PCB from chlorinated pesticides by thin-layer chromatography

1974

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 …

On critical behaviour in generalized Kadomtsev-Petviashvili equations

2016

International audience; An asymptotic description of the formation of dispersive shock waves in solutions to the generalized Kadomtsev–Petviashvili (KP) equation is conjectured. The asymptotic description based on a multiscales expansion is given in terms of a special solution to an ordinary differential equation of the Painlevé I hierarchy. Several examples are discussed numerically to provide strong evidence for the validity of the conjecture. The numerical study of the long time behaviour of these examples indicates persistence of dispersive shock waves in solutions to the (subcritical) KP equations, while in the supercritical KP equations a blow-up occurs after the formation of the disp…

Accurate expansion of cylindrical paraxial waves for its straightforward implementation in electromagnetic scattering

2017

Abstract The evaluation of vector wave fields can be accurately performed by means of diffraction integrals, differential equations and also series expansions. In this paper, a Bessel series expansion which basis relies on the exact solution of the Helmholtz equation in cylindrical coordinates is theoretically developed for the straightforward yet accurate description of low-numerical-aperture focal waves. The validity of this approach is confirmed by explicit application to Gaussian beams and apertured focused fields in the paraxial regime. Finally we discuss how our procedure can be favorably implemented in scattering problems.

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…