Search results for "Approx"
showing 10 items of 922 documents
Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes.
2020
The good performance of N‐heterocyclic carbenes (NHCs), in terms of versatility and selectivity, has called the attention of experimentalists and theoreticians attempting to understand their electronic properties. Analyses of the Au(I)–C bond in [(NHC)AuL]+/0 (L stands for a neutral or negatively charged ligand), through the Dewar–Chatt–Duncanson model and the charge displacement function, have revealed that NHC is not purely a σ‐donor but may have a significant π‐acceptor character. It turns out, however, that only the σ‐donation bonding component strongly correlates with one specific component of the chemical shielding tensor. Here, in extension to earlier works, a current density analysi…
Spectral function for overoccupied gluodynamics from real-time lattice simulations
2018
We study the spectral properties of a highly occupied non-Abelian non-equilibrium plasma appearing ubiquitously in weak coupling descriptions of QCD matter. The spectral function of this far-from-equilibrium plasma is measured by employing linear response theory in classical-statistical real-time lattice Yang-Mills simulations. We establish the existence of transversely and longitudinally polarized quasiparticles and obtain their dispersion relations, effective mass, plasmon frequency, damping rate and further structures in the spectral and statistical functions. Our new method can be interpreted as a non-perturbative generalization of hard thermal loop (HTL) effective theory. We see indica…
Socio-economic deprivation and COVID-19 infection: a Bayesian spatial modelling approach
2022
Il presente articolo ha l’obiettivo di analizzare l’effetto della deprivazione socio-economica sull’incidenza da COVID-19 a livello sub-comunale. Grazie alla disponibilit`a di informazioni sui tassi di incidenza mensili da COVID-19 a livello di sezione di censimento per i due comuni di Palermo e Catania (Italia), viene pro- posto l’utilizzo di un modello spaziale Bayesiano con distribuzione binomiale zero- inflated. I risultati mostrano un’associazione tra livelli di deprivazione e incidenza da COVID-19 nei due comuni, controllando per la struttura spaziale delle unit`a areali considerate. Alla luce dei risultati, si rendono necessarie azioni di politica sanitaria focalizzando gli intervent…
Near-infrared diffuse reflectance spectroscopy and neural networks for measuring nutritional parameters in chocolate samples.
2007
Abstract A rapid and non-destructive method has been developed for the characterization of chocolate samples based on diffuse reflectance near-infrared Fourier transform spectroscopy (DRIFTS) and artificial neural networks (ANNs). This methodology provides a potentially useful alternative to time-consuming chemical methods of analysis. To assess its utility, 36 chocolate samples purchased from the Spanish market were analyzed for the determination of the main nutritional parameters like carbohydrates, fat, proteins, energetic value and cocoa content. Direct triplicate measurements of each sample were carried out by DRIFTS. Cluster hierarchical analysis was used for selecting calibration and…
Whole-Genome Re-Sequencing Data to Infer Historical Demography and Speciation Processes in Land Snails: the Study of Two Candidula Sister Species
2021
Despite the global biodiversity of terrestrial gastropods and their ecological and economic importance, the genomic basis of ecological adaptation and speciation in land snail taxa is still largely unknown. Here, we combined whole-genome re-sequencing with population genomics to evaluate the historical demography and the speciation process of two closely related species of land snails from western Europe, Candidula unifasciata and C. rugosiuscula. Historical demographic analysis indicated fluctuations in the size of ancestral populations, probably driven by Pleistocene climatic fluctuations. Although the current population distributions of both species do not overlap, our approximate Bayesi…
Diffusion processes with ultrametric jumps
2007
Abstract In the theory of spin glasses the relaxation processes are modelled by random jumps in ultrametric spaces. One may argue that at the border of glassy and nonglassy phases the processes combining diffusion and jumps may be relevant. Using the Dirichlet form technique we construct a model of diffusion on the real line with jumps on the Cantor set. The jumps preserve the ultrametric feature of a random process on unit ball of 2-adic numbers.
Cavitation of electron bubbles in liquid parahydrogen
2011
Within a finite-temperature density functional approach, we have investigated the structure of electron bubbles in liquid parahydrogen below the saturated vapour pressure, determining the critical pressure at which electron bubbles explode as a function of temperature. The electron-parahydrogen interaction has been modelled by a Hartree-type local potential fitted to the experimental value of the conduction band-edge for a delocalized electron in pH(2). We have found that the pressure for bubble explosion is, in absolute value, about a factor of two smaller than that of the homogeneous cavitation pressure in the liquid. Comparison with the results obtained within the capillary model shows t…
New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
2008
A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of alpha-quartz are well-reproduced, showing th…
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
2006
Schemes for the analytic calculation of the diagonal Born-Oppenheimer correction (DBOC) are formulated and implemented for use with general single-reference configuration-interaction and coupled-cluster wave function models. Calculations are reported to demonstrate the convergence of the DBOC with respect to electron-correlation treatment and basis set as well as to investigate the size-consistency error in configuration-interaction calculations of the DBOC. The importance of electron-correlation contributions to the DBOC is illustrated in the computation of the corresponding corrections for the reaction energy and activation barrier of the F + H2 --FH + H reaction as well as of the atomiza…
Artificial neural network for quantitative determination of total protein in yogurt by infrared spectrometry
2009
Abstract A method has been introduced for quantitative determination of protein content in yogurt samples based on the characteristic absorbance of protein in 1800–1500 cm− 1 spectral region by mid-FTIR spectroscopy and chemometrics. Successive Projection Algorithm (SPA) wavelength selection procedure, coupled with feed forward Back-Propagation Artificial Neural Network (BP-ANN) model was the benefited chemometric technique. Relative Error of Prediction (REP) in BP-ANN and SPA-BP-ANN methods for training set was 7.25 and 3.70 respectively. Considering the complexity of the sample, the ANN model was found to be reliable, while the proposed method is rapid and simple, without any sample prepa…