A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes

We describe the implementation of the rotational strengths for vibrational circular dichroism (VCD) in the Slater-type orbital based Amsterdam Density Functional (ADF) package. We show that our implementation, which makes use of analytical derivative techniques and London atomic orbitals, yields origin independent rotational strengths. The basis set dependence in the particular case of Slater-type basis functions is also discussed. It turns out that the triple zeta STO basis sets with one set of polarization functions (TZP) are adequate for VCD calculations. The origin- dependence of the atomic axial tensors is checked by a distributed origin gauge implementation. The distributed and common origin gauge implementations yield virtually identical atomic axial tensors with the Slater-type basis sets employed here, proving that our implementation yields origin independent rotational strengths. We verify the implementation for a set of benchmark molecules, for which the dependence of the VCD spectra on the particular choice of the exchange–correlation functional is studied. The pure functionals BP86 and OLYP show a particularly good performance. Then, we apply this approach to study the VCD spectra of hexa- and hepta- helicenes. In particular we focus on relationships between the sign of the rotational strengths of the two helicenes

The education effect: higher educational qualifications are robustly associated with beneficial personal and socio-political outcomes

Level of education is a predictor of a range of important outcomes, such as political interest and cynicism, social trust, health, well-being, and intergroup attitudes. We address a gap in the literature by analyzing the strength and stability of the education effect associated with this diverse range of outcomes across three surveys covering the period 1986–2011, including novel latent growth analyses of the stability of the education effect within the same individuals over time. Our analyses of the British Social Attitudes Survey, British Household Panel Survey, and International Social Survey Programme indicated that the education effect was robust across these outcomes and relatively stable over time, with higher education levels being associated with higher trust and political interest, better health and well-being, and with less political cynicism and less negative intergroup attitudes. The education effect was strongest when associated with political outcomes and attitudes towards immigrants, whereas it was weakest when associated with health and well-being. Most of the education effect appears to be due to the beneficial consequences of having a university education. Our results demonstrate that this beneficial education effect is also manifested in within-individual changes, with the education effect tending to become stronger as individuals age

Emotional Dynamics in the Development of Early Adolescent Psychopathology: A One-Year Longitudinal Study

This study examined the role of the level and variability of happiness, anger, anxiety, and sadness in the development of adolescent-reported anxiety disorder symptoms, depressive symptoms, and aggressive behavior in 452 adolescents (250 male) followed from age 13 to 14. Level and between-day variability of emotions were assessed through adolescent report at 3-month intervals across a 1 year period. Level and variability of the four emotions contributed to changes in anxiety disorder and depressive symptoms more consistently than to changes in aggressive behavior. All four emotions were predictive of changes in internalizing problems, while anger played the most prominent role in the development of aggressive behavior. Variability of emotions contributed to changes in anxiety disorder symptoms, while heightened levels of negative emotions and diminished happiness contributed to changes in depression. Results suggested somewhat stronger effects of negative affect on aggressive behavior for females than for males. Results underscore the role of emotion dysregulation in the development of psychopathology

Parenting Styles: A Closer Look at a Well-Known Concept

Although parenting styles constitute a well-known concept in parenting research, two issues have largely been overlooked in existing studies. In particular, the psychological control dimension has rarely been explicitly modelled and there is limited insight into joint parenting styles that simultaneously characterize maternal and paternal practices and their impact on child development. Using data from a sample of 600 Flemish families raising an 8-to-10 year old child, we identified naturally occurring joint parenting styles. A cluster analysis based on two parenting dimensions (parental support and behavioral control) revealed four congruent parenting styles: an authoritative, positive authoritative, authoritarian and uninvolved parenting style. A subsequent cluster analysis comprising three parenting dimensions (parental support, behavioral and psychological control) yielded similar cluster profiles for the congruent (positive) authoritative and authoritarian parenting styles, while the fourth parenting style was relabeled as a congruent intrusive parenting style. ANOVAs demonstrated that having (positive) authoritative parents associated with the most favorable outcomes, while having authoritarian parents coincided with the least favorable outcomes. Although less pronounced than for the authoritarian style, having intrusive parents also associated with poorer child outcomes. Results demonstrated that accounting for parental psychological control did not yield additional parenting styles, but enhanced our understanding of the pattern among the three parenting dimensions within each parenting style and their association with child outcomes. More similarities than dissimilarities in the parenting of both parents emerged, although adding psychological control slightly enlarged the differences between the scores of mothers and fathers

Bayesian Dynamical Systems Modelling in the Social Sciences

Data arising from social systems is often highly complex, involving non-linear relationships between the macro-level variables that characterize these systems. We present a method for analyzing this type of longitudinal or panel data using differential equations. We identify the best non-linear functions that capture interactions between variables, employing Bayes factor to decide how many interaction terms should be included in the model. This method punishes overly complicated models and identifies models with the most explanatory power. We illustrate our approach on the classic example of relating democracy and economic growth, identifying non-linear relationships between these two variables. We show how multiple variables and variable lags can be accounted for and provide a toolbox in R to implement our approach

Emotion-network density in major depressive disorder

Major Depressive Disorder (MDD) is a prevalent disorder involving disturbances in mood. There is still much to understand regarding precisely how emotions are disrupted in individuals with MDD. In this study, we used a network approach to examine the emotional disturbances underlying MDD. We hypothesized that, compared to healthy controls, individuals diagnosed with MDD would be characterized by a denser emotion network, indicating that their emotion system is more resistant to change. Indeed, results from a 7-day experience sampling study revealed that individuals with MDD had a denser overall emotion network than did healthy controls. Moreover, this difference was driven primarily by a denser negative, but not positive, network in MDD participants. These findings suggest that the disruption in emotions that characterizes depressed individuals stems from a negative emotion system that is resistant to change.status: publishe