Erratum: “Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory” [J. Chem. Phys. 109, 10644 (1998)]

An accurate determination of frequency-dependent molecular hyperpolarizabilities is at the same time of possible technological importance and theoretically challenging. For large molecules, Hartree–Fock theory was until recently the only available ab initio approach. However, correlation effects are usually very important for this property, which makes it desirable to have a computationally efficient approach in which those effects are (approximately) taken into account. We have recently shown that frequency-dependent hyperpolarizabilities can be efficiently obtained using time-dependent density functional theory. Here, we shall present the necessary theoretical framework and the details of our implementation in the Amsterdam Density Functional program. Special attention will be paid to the use of fit functions for the density and to numerical integration, which are typical of density functional codes. Numerical examples for He, CO, and para-nitroaniline are presented, as evidence for the correctness of the equations and the implementation.<br/

Many-body effects in the stimulated Raman response of binary mixtures:A comparison between theory and experiment

The subpicosecond dynamics of binary mixtures of carbon disulfide and alkane have been studied using third-order time-resolved Raman techniques. Both the anisotropic and the isotropic responses were investigated. These depend differently on many-body contributions to the first-order susceptibility and probe different modes in the liquid. The anisotropic response is dominated by single molecule effects, whereas the isotropic response is completely determined by many-body contributions since the single molecule response vanishes. To interpret the experimental results, molecular dynamics simulations were performed on model mixtures. The effect of dilution on the subpicosecond response cannot be explained by many-body effects in the first-order susceptibility alone. Aggregation due to permanent quadrupole moments on the carbon disulfide molecules and density changes upon dilution are also inadequate explanations for the observed effect. Apparently the character of the many-body dynamics itself is modified by the change of the molecular force fields, when carbon disulfide molecules are replaced by alkanes.<br/

Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules

In this paper we present time-dependent density functional calculations on frequency-dependent first (β) and second (γ) hyperpolarizabilities for the set of small molecules,

Area and individual differences in personal crime victimization incidence: The role of individual, lifestyle/routine activities and contextual predictors

This article examines how personal crime differences between areas and between individuals are predicted by area and population heterogeneity and their synergies. It draws on lifestyle/routine activities and social disorganization theories to model the number of personal victimization incidents over individuals including routine activities and area characteristics, respectively, as well as their (cross-cluster) interactions. The methodology employs multilevel or hierarchical negative binomial regression with extra binomial variation using data from the British Crime Survey and the UK Census. Personal crime rates differ substantially across areas, reflecting to a large degree the clustering of individuals with measured vulnerability factors in the same areas. Most factors suggested by theory and previous research are conducive to frequent personal victimization except the following new results. Pensioners living alone in densely populated areas face disproportionally high numbers of personal crimes. Frequent club and pub visits are associated with more personal crimes only for males and adults living with young children, respectively. Ethnic minority individuals experience fewer personal crimes than whites. The findings suggest integrating social disorganization and lifestyle theories and prioritizing resources to the most vulnerable, rather than all, residents of poor and densely populated areas to prevent personal crimes

Employee Stock Ownership and Financial Performance in European Countries: The Moderating Effects of Uncertainty Avoidance and Social Trust

This study investigates how the effect of employee stock ownership on financial performance may hinge on the diverse cultural and societal contexts of European countries. Based on agency and national culture theories, we hypothesize that the positive relationship between employee stock ownership and return on assets (ROA) is stronger in those nations with lower uncertainty avoidance and higher social trust. Using a multisource, time‐lagged, large‐scale dataset of 1,741 firms from 21 countries in Europe, our multilevel, random coefficient modeling analysis found evidence for these hypotheses, suggesting that uncertainty avoidance and social trust serve as important contextual cues in predicting the linkage between employee stock ownership and financial performance. Our supplemental analysis with distinction between the managerial and nonmanagerial employee stock ownership further indicates managerial employee stock ownership has a direct positive effect on ROA. Although nonmanagerial employee stock ownership had a nonsignificant association with ROA, the relationship was positive and significant when uncertainty avoidance was low and social trust was high. This research contributes to the existing literature by illuminating some of the contextual influences altering the effectiveness of employee stock ownership. Our findings also offer practical suggestions for effectively using employee stock ownership

Biomechanical Analysis of Reducing Sacroiliac Joint Shear Load by Optimization of Pelvic Muscle and Ligament Forces

Effective stabilization of the sacroiliac joints (SIJ) is essential, since spinal loading is transferred via the SIJ to the coxal bones, and further to the legs. We performed a biomechanical analysis of SIJ stability in terms of reduced SIJ shear force in standing posture using a validated static 3-D simulation model. This model contained 100 muscle elements, 8 ligaments, and 8 joints in trunk, pelvis, and upper legs. Initially, the model was set up to minimize the maximum muscle stress. In this situation, the trunk load was mainly balanced between the coxal bones by vertical SIJ shear force. An imposed reduction of the vertical SIJ shear by 20% resulted in 70% increase of SIJ compression force due to activation of hip flexors and counteracting hip extensors. Another 20% reduction of the vertical SIJ shear force resulted in further increase of SIJ compression force by 400%, due to activation of the transversely oriented M. transversus abdominis and pelvic floor muscles. The M. transversus abdominis crosses the SIJ and clamps the sacrum between the coxal bones. Moreover, the pelvic floor muscles oppose lateral movement of the coxal bones, which stabilizes the position of the sacrum between the coxal bones (the pelvic arc). Our results suggest that training of the M. transversus abdominis and the pelvic floor muscles could help to relieve SI-joint related pelvic pain

Tempus volat, hora fugit: A survey of tie‐oriented dynamic network models in discrete and continuous time

Given the growing number of available tools for modeling dynamic networks, the choice of a suitable model becomes central. The goal of this survey is to provide an overview of tie‐oriented dynamic network models. The survey is focused on introducing binary network models with their corresponding assumptions, advantages, and shortfalls. The models are divided according to generating processes, operating in discrete and continuous time. First, we introduce the temporal exponential random graph model (TERGM) and the separable TERGM (STERGM), both being time‐discrete models. These models are then contrasted with continuous process models, focusing on the relational event model (REM). We additionally show how the REM can handle time‐clustered observations, that is, continuous‐time data observed at discrete time points. Besides the discussion of theoretical properties and fitting procedures, we specifically focus on the application of the models on two networks that represent international arms transfers and email exchange, respectively. The data allow to demonstrate the applicability and interpretation of the network models

Graslandbemesting op Bioveembedrijven

Het stikstofgehalte en in het bijzonder het gehalte aan ammoniak N in drijfmest zijn bij de Bioveembedrijven gemiddeld lager dan de norm voor gangbare bedrijven, de overige gehalten verschillen niet sterk. De mestgift per ha varieert sterk, mede afhankelijk van de bedrijfssituatie