Search results for "CONFIGURATION"

No-core configuration-interaction model for the isospin- and angular-momentum-projected states

2016

[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference level allows for restoring symmetries and, in turn, for calculating transition rates. [Purpose] We propose a new no-core-configuration-interaction (NCCI) model treating properly isospin and rotational symmetries. The model is applicable to any nucleus irrespective of its mass and neutron- and proton-number parity. It properly includes polarization effects caused by an interplay between the long- and short-range forces acting in the atomic nucleus. [Metho…

Chemical constituents of the root wood of Erythrina sacleuxii and determination of the absolute configuration of suberectin

2020

Phytochemical investigation on the root wood of Erythrina sacleuxii (Leguminosae) led to the isolation of nine secondary metabolites (1-9). Compound 1 was isolated from the genus Erythrina for the first time. The pure compounds were identified on the basis of comprehensive spectroscopic and spectrometric analyses, while their absolute configurations were determined based on chiroptical measurements. Compounds 5 and 6 showed weak antifungal activity against Pyricularia oryzae with MIC values of 20 µg/mL.
  
 Bull. Chem. Soc. Ethiop. 2020, 34(1), 135-140.
 DOI: https://dx.doi.org/10.4314/bcse.v34i1.12

An In Vitro Phantom Study on the Role of the Bird-Beak Configuration in Endograft Infolding in the Aortic Arch.

2015

Purpose: To assess endograft infolding for excessive bird-beak configurations in the aortic arch in relation to hemodynamic variables by quantifying device displacement and rotation of oversized stent-grafts deployed in a phantom model. Methods: A patient-specific, compliant, phantom pulsatile flow model was reconstructed from a patient who presented with collapse of a Gore TAG thoracic endoprosthesis. Device infolding was measured under different flow and pressure conditions for 3 protrusion extensions (13, 19, and 24 mm) of the bird-beak configuration resulting from 2 TAG endografts with oversizing of 11% and 45%, respectively. Results: The bird-beak configuration with the greatest protr…

Integrated geophysical survey in the archaeological site of Himera (Northern Sicily)

2005

A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5…

2004

Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Arrhenius) process. To explain the anomalous TET of COT and other molecules, a new theoretical model based on transition state theory for nonadiabatic processes is proposed here, which makes use of the adiabatic potential energy surfaces (PES) of reactants and products, as computed from high-level quantum mechanical methods, and a nonadiabatic transfer rate constant. It is shown that the rate of transfer depends on a geometrical distortion paramet…

Automated detection and classification of synoptic scale fronts from atmospheric data grids

2021

<p>Automatic determination of fronts from atmospheric data is an important task for weather prediction as well as for research of synoptic scale phenomena. We developed a deep neural network to detect and classify fronts from multi-level ERA5 reanalysis data. Model training and prediction is evaluated using two different regions covering Europe and North America with data from two weather services. Due to a label deformation step performed during training we are able to directly generate frontal lines with no further thinning during post processing. Our network compares well against the weather service labels with a Critical Success Index higher than 66.9% and a Object Detecti…

Pumps as turbines (PATs) in water distribution networks affected by intermittent service

2013

A hydraulic model was developed in order to evaluate the potential energy recovery from the use of centrifugal pumps as turbines (PATs) in a water distribution network characterized by the presence of private tanks. The model integrates the Global Gradient Algorithm (GGA), with a pressure-driven model that permits a more realistic representation of the influence on the network behaviour of the private tanks filling and emptying. The model was applied to a real case study: a District Metered Area in Palermo (Italy). Three different scenarios were analysed and compared with a baseline scenario (Scenario 0 – no PAT installed) to identify the system configuration with added PATs that permits th…

Full configuration interaction calculation of singlet excited states of Be3

2004

The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …

Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequence…

2002

We present a quantitative evaluation of the influence of the electron transfer on the magnetic properties of mixed-valence polyoxometalates reduced by two electrons. For that purpose, we extract from valence-spectroscopy ab initio calculations on embedded fragments the value of the transfer integrals between W nearest-neighbor atoms in a mixed-valence alphaPW(12)O(40) polyoxowolframate Keggin anion. In contradiction with what is usually assumed, we show that the electron transfer between edge-sharing and corner-sharing WO(6) octahedra have very close values. Considering fragments of various ranges, we analyze the accuracy of calculations on fragments based on only two WO(5) pyramids which s…

Robots, labor markets, and universal basic income

2020

Automation is a big concern in modern societies in view of its widespread impact on many socioeconomic issues including income, jobs, and productivity. While previous studies have concentrated on determining the effects on jobs and salaries, our aim is to understand how automation affects productivity, and how some policies, such as taxes on robots or universal basic income, moderate or aggravate those effects. To this end, we have designed an experiment where workers make productive effort decisions, and managers can choose between workers and robots to do these tasks. In our baseline treatment, we measure the effort made by workers who may be replaced by robots, and also elicit firm repla…