Search results for "density"

An experimental and theoretical study of a heptacoordinated tungsten(VI) complex of a noninnocent phenylenediamine bis(phenolate) ligand

2018

Abstract [W(N2O2)(HN2O2)] (H4N2O2 = N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)-1,2-phenylenediamine) with a noninnocent ligand was formed by reaction of the alkoxide precursor [W(eg)3] (eg = the 1,2-ethanediolate dianion) with two equivalents of ligand. The phenol groups on one of the ligands are completely deprotonated and the ligand coordinates in a tetradentate fashion, whereas the other ligand is tridentate with one phenol having an intact OH group. The molecular structure, magnetic measurements, EPR spectroscopy, and density functional theory calculations indicate that the complex is a stable radical with the odd electron situated on the tridentate amidophenoxide ligand. The formal ox…

Two-particle transverse momentum correlations in pp and p-Pb collisions at energies available at the CERN Large Hadron Collider

2023

Two-particle transverse momentum differential correlators, recently measured in Pb--Pb collisions at energies available at the CERN Large Hadron Collider (LHC), provide an additional tool to gain insights into particle production mechanisms and infer transport properties, such as the ratio of shear viscosity to entropy density, of the medium created in Pb-Pb collisions. The longitudinal long-range correlations and the large azimuthal anisotropy measured at low transverse momenta in small collision systems, namely pp and p-Pb, at LHC energies resemble manifestations of collective behaviour. This suggests that locally equilibrated matter may be produced in these small collision systems, simil…

Strictly correlated electrons approach to excitation energies of dissociating molecules

2019

In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density functional theory of so-called strictly correlated electrons (SCE). We map out the full two-particle wave function for a wide range of bond distances and interaction strengths and obtain analytic results for the two-particle states and eigenenergies in various limits of strong and weak interactions, and in the limit of large bond distance. We then study the so-called Hartree-exchange-correlation (Hxc) kernel of time-dependent density functional theory which is a key ingredient in calculating excitation energies. We study an approximation b…

Frequency and Density-Dependent Selection on Life-History Strategies - A Field Experiment

2008

Negative frequency-dependence, which favors rare genotypes, promotes the maintenance of genetic variability and is of interest as a potential explanation for genetic differentiation. Density-dependent selection may also promote cyclic changes in frequencies of genotypes. Here we show evidence for both density-dependent and negative frequency-dependent selection on opposite life-history tactics (low or high reproductive effort, RE) in the bank vole (Myodes glareolus). Densitydependent selection was evident among the females with low RE, which were especially favored in low densities. Instead, both negative frequency-dependent and density-dependent selection were shown in females with high RE…

The impact of summertime food consumption by vendace on the abundance of zooplankton the following spring

2008

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

2014

Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristi…

Passive Control of Linear Structures Equipped with non-Linear Viscous Dampers and Amplification Mechanism

2008

Fluid damper devices in civil structures such as buildings or bridges are commonly used as energy absorbers for seismic protection. The problem in the response analysis of structures with filled dampers mainly consists in the fact that, due to the strongly nonlinear behavior of such equipments, the response spectrum technique fails. Moreover, in order to enhance the damping effect various toggle brace configurations have been recently proposed. In this paper by using the concept of power spectral density function compatible with the elastic response spectrum and the stochastic linearization technique, the equivalent damping ratio is obtained. It is shown that once the system is linearized r…

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in wat…

2016

The method and basis set dependence of zero-point vibrational corrections (ZPVCs) to nuclear magnetic resonance shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree–Fock, second-order Møller–Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn–Sham density functional theory with the B3LYP exchange-correlation functional methods in combination with the second-order vibrational perturbation theory (VPT2) approach for the vibrational corrections. As basis sets, the correlation consisten…

Evaluation of the wave energy density on the Sicilian coast

2016

In this article the wave energy density of the northern Sicilian coasts is evaluated and is used to evaluate the producibility of a wave nergy converter to be installed in an area in the north west part of Sicily. In particular, the objective of the study is the evaluation of a potential installation in an area between Trapani and Palermo, which are the largest cities in the north west part of Sicily. In particular in this research, the wave energy density of Sicily has been analyzed by using an analysis of wave data carried out in a 10-year period, using the measurements of buoyant of National Wave measuring System (RON - Rete Ondametrica Nazionale). The analysis shows that the north-weste…

Estimation of wind velocity over a complex terrain using the Generalized Mapping Regressor

2010

Abstract Wind energy evaluation is an important goal in the conversion of energy systems to more environmentally friendly solutions. In this paper, we present a novel approach to wind speed spatial estimation on the isle of Sicily (Italy): an incremental self-organizing neural network (Generalized Mapping Regressor – GMR) is coupled with exploratory data analysis techniques in order to obtain a map of the spatial distribution of the average wind speed over the entire region. First, the topographic surface of the island was modelled using two different neural techniques and by exploiting the information extracted from a digital elevation model of the region. Then, GMR was used for automatic …