Search results for " function"

Editorial for PCCP themed issue "Developments in Density Functional Theory''

2016

This issue provides an overview of the state-of-the-art of DFT, ranging from mathematical and software developments, via topics in chemical bonding theory, to all kinds of molecular and material properties. Through this issue, we also celebrate the enormous contributions that Evert Jan Baerends has made to this field.

2020

The reaction of the copper(I) β-diketiminate copper complex {(Cu(BDIMes))2(μ-C6H6)} (BDIMes = N,N'-bis(2,4,6-trimethylphenyl)pentane-2,4-diiminate) with the low-valent group 13 metal β-diketiminates M(BDIDip) (M = Al or Ga; BDIDip = N,N'-bis(2,6-diisopropylphenyl)pentane-2,4-diiminate) in toluene afforded the complexes {(BDIMes)CuAl(BDIDip)} and {(BDIMes)CuGa(BDIDip)}. These feature unsupported copper-aluminum or copper-gallium bonds with short metal-metal distances, Cu-Al = 2.3010(6) A and Cu-Ga = 2.2916(5) A. Density functional theory (DFT) calculations showed that approximately half of the calculated association enthalpies can be attributed to London dispersion forces.

Perceived family continuity: Implications for family identification and psychological well-being

2011

AbstractResearch has shown that people tend to perceive the national and regional groups to which they belong as temporally persistent. In this paper we conducted two studies to investigate that the family may also be perceived as having different degrees of continuity through time, and that those perceptions have implications on family identity and psychological well-being. In the first study (N = 149; with a mean age of 23, SD = 5.7), we found that perceived family continuity was positively correlated with several family related variables (e.g., family functioning, perceived family entitativity) and with psychological well-being. Our second study (N = 152; with a mean age of 40.80, SD = 1…

1977

The thermal behavior of cycloalkanes (CH2)n with 12 ≤ n ≤ 84 prepared by metathesis reaction of cyclododecene, GPC separation of the oligomers, and hydrogenation has been investigated. The molar enthalpies of fusion being lower by a certain amount than those of the corresponding n-alkanes are a linear function of the chain length n. The entropy of fusion per CH2 increases with chain length in a not-linear mode (when plotted vs. 1/n). The melting points of the cycloalkanes are lower than those of the corresponding n-alkanes, the difference becoming smaller with increasing chain length.

Shadow prices of emerging pollutants in wastewater treatment plants: Quantification of environmental externalities.

2017

Conventional wastewater treatment plants (WWTPs) are designed to remove mainly the organic matter, nitrogen and phosphorus compounds and suspended solids from wastewater but are not capable of removing chemicals of human origin, such as pharmaceutical and personal care products (PPCPs). The presence of PPCPs in wastewater has environmental effects on the water bodies receiving the WWTP effluents and renders the effluent as unsuitable as a nonconventional water source. Considering PPCPs as non-desirable outputs, the shadow prices methodology has been implemented using the output distance function to measure the environmental benefits of removing five PPCPs (acetaminophen, ibuprofen, naproxen…

Second-order hydrodynamic effects on the response of three semisubmersible floating offshore wind turbines

2020

Abstract Floating structures have become the most feasible solution for supporting wind turbines when offshore wind project move to deeper water. In this paper, a hydrodynamic analysis of three different semisubmersible floating offshore wind turbines is carried out including second-order hydrodynamic effects. The three examined platforms are V-shaped semisubmersible, Braceless semisubmersible and OC4-DeepCwind semisubmersible and are used to support the NREL 5 MW reference wind turbine. The main objective of the present study is to investigate and compare the hydrodynamic response of the three different semisubmersible floaters in two water depths (100 m, and 200 m) under different load co…

Comparison of the Rain Flow Algorithm and the Spectral Method for Fatigue Life Determination Under Uniaxial and Multiaxial Random Loading

2008

This paper presents the strain energy density parameter used for fatigue life calculation under random loading by two methods. The first method is based on schematization of energy parameter histories with the rain flow algorithm. The other one is based on moments of the power spectral density function of the energy parameter. The experimental data of fatigue tests of 10HNAP steel under constant amplitude and random uniaxial loading with non-gaussion probability distribution, zero mean value, and wide-band frequency spectrum used for comparison of the rain flow algorithm and the spectral method gave satisfactory results. Next, histories of the random stress tensor with normal probability di…

Some properties of local weighted second-order statistics for spatio-temporal point processes

2019

Diagnostics of goodness-of-fit in the theory of point processes are often considered through the transformation of data into residuals as a result of a thinning or a rescaling procedure. We alternatively consider here second-order statistics coming from weighted measures. Motivated by Adelfio and Schoenberg (Ann Inst Stat Math 61(4):929–948, 2009) for the temporal and spatial cases, we consider an extension to the spatio-temporal context in addition to focussing on local characteristics. In particular, our proposed method assesses goodness-of-fit of spatio-temporal models by using local weighted second-order statistics, computed after weighting the contribution of each observed point by the…

Self-healing, an intrinsic property of biomineralization processes

2013

The sponge siliceous spicules are formed enzymatically via silicatein, in contrast to other siliceous biominerals. Originally, silicatein had been described as a major structural protein of the spicules that has the property to allow a specific deposition of silica onto their surface. More recently, it had been unequivocally demonstrated that silicatein displays a genuine enzyme activity, initiating and maintaining silica biopolycondensation at low precursor concentrations (<2 mM). Even more, as silicatein becomes embedded into the biosilica polymer, formed by the enzyme, it retains its functionality to enable a controlled biosilica deposition. The protection of silicatein through the biosi…

Retarded Elimination of a High-Molecular Enzyme-Substrate-Complex after Hydroxyethyl-Starch-Infusion

1978

During a pharmacokinetic study with hydroxyethyl starch we found, that this plasma substitute induces a regular increase of serum amylase. In 54 patients after infusion of 500 ml 6% hydroxyethyl starch (HES) an increase of serum amylase was observed, which in 51 cases exceeded the upper limit of normal (190 U/l). In most cases serum amylase reached values twice as high as the basal value. Renal function influenced duration of increased serum amylase values, but did not influence maximum increases (201 ±15 U/l; mean ± SEM). In patients with advanced renal failure (GFR = 2–10 ml/min) serum amylase was still markedly elevated after 72 hours (298 ± U/l; mean ± SEM). In patients with normal rena…