Developing interoperable, accessible software via the atomic, molecular, and optical sciences gateway: A case study of the B-spline atomic R-matrix code graphical user interface.

The Atomic, Molecular, and Optical Science (AMOS) Gateway is a comprehensive cyberinfrastructure for research and educational activities in computational AMO science. The B-Spline atomic R-Matrix (BSR) suite of programs is one of several computer programs currently available on the gateway. It is an excellent example of the gateway's potential to increase the scientific productivity of AMOS users. While the suite is available to be used in batch mode, its complexity does not make it well-suited to the approach taken in the gateway's default setup. The complexity originates from the need to execute many different computations and to construct generally complex workflows, requiring numerous input files that must be used in a specific sequence. The BSR graphical user interface described in this paper was developed to considerably simplify employing the BSR codes on the gateway, making BSR available to a large group of researchers and students interested in AMO science.

A few selected contributions to electron and photon collisions with H2 and H 2 + .

We discuss a number of aspects regarding the physics of H 2 + and H2. This includes low-energy electron scattering processes and the interaction of both weak (perturbative) and strong (ultrafast/intense) electromagnetic radiation with those systems.

Is cyberbullying related to trait or state anger?

Anger is a powerful emotion shared by victims and bullies in both physical and electronic forms of bullying. However, little is known about the specific roles of trait anger and state anger in involvement in bullying episodes. The purpose of this study was to verify which component of anger, trait or state, is more strongly related to physical and cyberbullying and victimization. Students between the ages 11-19 (N = 716, 392 female, 324 male) completed the state trait anger expression inventory-2 child and adolescent and a measure of victimization and bullying. Results for cyberbullying suggested a major vulnerability among bullies and victims to experience anger as a personality trait as well some links between state anger, cyberbullying and cybervictimization. Moreover, the outward, explosive expression of anger appears to be common among cyber and physical bullies. Implications for intervention programs are discussed.

Does Comorbid Anger Exacerbate the Rejection of Children with Depression by their School Peers?

Depression in childhood and adolescence is often accompanied with social rejection by peers, which accentuates the course of that emotion. Despite the documented association between anger and depression, little is known about the impact of the interaction of both emotions on peer relations. The main objective of this study is to explore the interpersonal implications of depression with comorbid anger in a pediatric sample. The sample consisted of 466 participants; the mean age was 11.45 (SD = 1.55). There were 231 females (49.6 %) and 235 males (50.4 %). ANOVAs revealed significant differences between boys and girls in depression, aggression, anger experience/explosive anger and internalized responses to anger. There were no significant differences between the correlations computed with the data from boys and girls for the hypothesized associations among anger, aggression, depression, and peer acceptance/rejection. Both Anger-Out and Depression were significantly associated with perceived unpopularity. Additionally, the interaction of Anger-Out and Depression added significantly to the prediction of perceived unpopularity.

How Novel Algorithms and Access to High Performance Computing Platforms are Enabling Scientific Progress in Atomic and Molecular Physics.

Over the past 40 years there has been remarkable progress in the quantitative treatment of complex many-body problems in atomic and molecular physics (AMP). This has happened as a consequence of the development of new and powerful numerical methods, translating these algorithms into practical software and the associated evolution of powerful computing platforms ranging from desktops to high performance computational instruments capable of massively parallel computation. We are taking the opportunity afforded by this CCP2015 to review computational progress in scattering theory and the interaction of strong electromagnetic fields with atomic and molecular systems from the early 1960's until the present time to show how these advances have revealed a remarkable array of interesting and in many cases unexpected features. The article is by no means complete and certainly reflects the views and experiences of the author.

Aggressive and Withdrawn Behaviour at School through the Lens of Teachers and Peers: A Qualitative Study.

We explored teachers' understanding of children with aggressive or socially withdrawn behaviour in their classes and we associated our findings with a status of rejected, neglected, or popular, as provided by peer nominations. Five kindergarten and elementary school teachers scored their 143 pupils with the Child Behaviour Checklist for Withdrawal and Aggression. Subsequently, only those children whose scores were 1 standard deviation above the mean for withdrawal or for aggression were included in the final sample (n = 46; Mage = 6.5 years, SD = 1.7; age range = 4-9 years). The final sample included 31 children (21.67%; females = 16) who were assessed as displaying withdrawn behaviour, and 15 (10.48%; females = 5) displaying aggressive behaviour. An open-ended semi-structured interview was administered to teachers, who described children with socially withdrawn behaviour as introverted and untalkative, children with aggressive behaviour as hostile, rule-breaking and highly active, and children with socially withdrawn or aggressive behaviour as isolated, even though different reasons were provided. The results of the sociometric status in children with socially withdrawn or aggressive behaviour are discussed.

Parental bonds in children at high and low familial risk for panic disorder.

A rejecting and overprotective parenting style is considered to be an important risk factor for the development of anxiety disorders. This study examined the role of perceived parental bonding as a potential environmental risk factor for panic disorder (PD) in unaffected offspring with parental PD. Children with a biological parent with PD (n = 71) and children of parents with no psychiatric history (n = 80) participated in the study. Results indicate that high risk children do not perceive their parents as being more protective and less caring than low risk controls. The optimal bonding type (high care, low protection) was the most frequently reported parenting style across groups. The constraining type of maternal bonding (high care, high protection) was less frequently reported by high risk children (p < 0.05). Overall, these data suggest that parental PD does not compromise the parent-child bonds in never-ill offspring.

The Relationship between Trauma and Attachment in Burundi's School-Aged Children.

The exposure of children and adolescents to trauma is one of the most important public health challenges. These childhood experiences play a role in children's attachment patterns with their parents and peers. The objective of this study was to examine the relationship between exposure to trauma and the degree of attachment representations in school-aged children in Burundi. One hundred thirteen vulnerable children aged 7 to 12 years were recruited and referred by their teachers. We used an event list including the post-traumatic reaction index to measure their exposure to traumatic events and the People in My Life instrument to measure attachment representations. The results revealed that the children had experienced or witnessed at least one traumatic event. The results indicated that secure attachment representations were highest among children with their parents and lowest among children with their peers. The relationship between trauma experiences and children's attachment representations was significant with their parents and with their peers. Children's attachment representations with their parents and peers predicted their traumatic experiences. Future research should focus on how attachment relationships can facilitate counselors and clinicians in providing preventive psycho-education to adults and children to develop healthier functioning, through better knowledge of the complex interplay between traumas.

Graph convolutional neural network applied to the prediction of normal boiling point.

In this article, we describe training and validation of a machine learning model for the prediction of organic compound normal boiling points. Data are drawn from the experimental literature as captured in the NIST Thermodynamics Research Center (TRC) SOURCE Data Archival System. The machine learning model is based on a graph neural network approach, a methodology that has proven powerful when applied to a variety of chemical problems. Model input is extracted from a 2D sketch of the molecule, making the methodology suitable for rapid prediction of normal boiling points in a wide variety of scenarios. Our final model predicts normal boiling points within 6 K (corresponding to a mean absolute percent error of 1.32%) with sample standard deviation less than 8 K. Additionally, we found that our model robustly identifies errors in the input data set during the model training phase, thereby further motivating the utility of systematic data exploration approaches for data-related efforts.

Assessment of psychological functioning in retired firefighters.

The past decade has witnessed increased clinical and investigative attention directed to the mental health of active-duty firefighters. Yet, to our knowledge, no investigations have focused on the well-being of retired firefighters, despite awareness of retirement posing significant challenges for many older adults in general, and, in particular, first responders. The purpose of this study was to (a) conduct an initial assessment of psychological functioning in 315 retired firefighters, (b) examine the relationship between overall psychological functioning and self-concept clarity (i.e., the extent to which an individual's self-concept is clearly defined, internally consistent, and temporally stable), and (c) determine whether self-concept clarity moderates and/or mediates relationships between psychological functioning and relevant demographic and personal variables. Results indicated firefighters suffer from mental health symptoms associated with psychological disorders, such as depression and posttraumatic stress disorder, at higher rates than their same-aged counterparts in the general population. Furthermore, results showed that factors like age, length of time on active duty, and length of time retired, each significantly correlated with overall psychological functioning. Finally, results suggested that self-concept clarity both mediates and moderates the association between overall psychological functioning and personal factors such as daily levels of pain, feelings of financial stability, and access to affordable health care. (PsycInfo Database Record (c) 2022 APA, all rights reserved).

Hopelessness and shame in relation to suicide attempts by Cuban adolescents.

Youth suicide rates in Cuba are very high compared with most other countries, despite considerable improvement in recent years. The purpose of our study was to determine whether hopelessness and shame distinguish adolescent suicide attempters from non-attempters, over and above the effects of depression and suicidal ideation. Participants were 844 Cuban adolescents from the province of Holguin in Eastern Cuba. The attempter groups included 38 participants being treated for suicide attempts in a day hospital and 82 participants in the community who self-reported a previous suicide attempt. The other participants were non-attempter controls. All participants were asked to complete measures of depression, hopelessness, shame and suicidal ideation. As expected, attempters scored higher than non-attempters on the control variables of depression and suicidal ideation. In addition, attempters self-reported greater shame, especially behavioral and characterological shame, than non-attempters. Contrary to our hypothesis, there was no significant difference in hopelessness between attempters and non-attempters. The results are inconsistent with the considerable narrative lore about hopelessness as a reason for suicide in Cuba and other socialist countries. However, some collective socialization practices may lead to shame.

Predicting Kováts Retention Indices Using Graph Neural Networks.

The Kováts retention index is a dimensionless quantity that characterizes the rate at which a compound is processed through a gas chromatography column. This quantity is independent of many experimental variables and, as such, is considered a near-universal descriptor of retention time on a chromatography column. The Kováts retention indices of a large number of molecules have been determined experimentally. The "NIST 20: GC Method/Retention Index Library" database has collected and, more importantly, curated retention indices of a subset of these compounds resulting in a highly valued reference database. The experimental data in the library form an ideal data set for training machine learning models for the prediction of retention indices of unknown compounds. In this article, we describe the training of a graph neural network model to predict the Kováts retention index for compounds in the NIST library and compare this approach with previous work [1]. We predict the Kováts retention index with a mean unsigned error of 28 index units as compared to 44, the putative best result using a convolutional neural network [1]. The NIST library also incorporates an estimation scheme based on a group contribution approach that achieves a mean unsigned error of 114 compared to the experimental data. Our method uses the same input data source as the group contribution approach, making its application straightforward and convenient to apply to existing libraries. Our results convincingly demonstrate the predictive powers of systematic, data-driven approaches leveraging deep learning methodologies applied to chemical data and for the data in the NIST 20 library outperform previous models.

An observational study of the interactions of socially withdrawn/anxious early adolescents and their friends.

BACKGROUND: The friendships of socially withdrawn/anxious children and early adolescents have been found to lack critical rewarding qualities. Observational research may help elucidate the obstacles they face in forming and maintaining high-quality friendships with sociable peers. METHOD: We observed the interactions of 38 socially withdrawn early adolescents with their friends and compared them to a community control group. RESULTS: In negotiating the sharing of an object, the socially withdrawn, anxious group was more passive than controls. The socially withdrawn, anxious participants engaged less actively in a fast-paced game involving miniature cars. While completing a quiet drawing task, the socially anxious, withdrawn participants tended to refrain from comparing their work to that of their friends. In all three of our closed-field situations, the socially withdrawn, anxious participants displayed relatively neutral affect in comparison with the control group. CONCLUSIONS: These results suggest that the social withdrawal and social anxiety of children with social phobia are very evident even within the confines of their close friendships. Therefore, therapeutic interventions at the level of the dyad may be indicated.

Corollary-and discrepancy-based approaches for examining the appropriateness of premorbid cognitive estimation in geriatric schizophrenia.

OBJECTIVE: This article addresses whether measures for assessing premorbid intellectual functioning are adequate for geriatric schizophrenia. METHOD: We included geriatric schizophrenia-spectrum disorders (SSD; n = 37), frontotemporal dementia (FTD; n = 41), and geriatric controls (n = 107), and employed measures of verbal ability. RESULTS: Pearson's correlations and ANOVAs for discrepancy comparisons showed unique patterns of spared function in SSD when compared to FTD and controls. CONCLUSIONS: Findings lend support to the specificity of cognitive processes in SSD, even when accounting for processes common to the theoretically similar FTD. SSD showed a distinct pattern of spared ability which supports clinical utilization of discrepant measures of premorbid intellectual estimation for SSD.

The social behaviours of inhibited children in and out of preschool.

The goal of the present study was to explore the social behaviours of inhibited children in familiar social contexts, including: (1) free play with peers at preschool and (2) social activities at home and in the community. The initial participants were N = 248 preschool children between the ages of 42 and 66 months. From this initial data, two smaller groups of inhibited (N = 12) and uninhibited comparison (N = 12) children were identified. These children were observed during free play at preschool and parents completed daily logs of children's social activities outside of school. Among the findings, inhibited children were observed to display more reticent (on looking, unoccupied) and anxious behaviours during free play preschool than uninhibited children. As well, inhibited children participated less in structured social activities outside school and were more likely to engage in dyadic play at home with a single friend as compared to their uninhibited counterparts.

Locus of control as a mediator of the association between attachment and children's mental health.

Locus of control-the expectation that one is in control of one's outcomes in life-is linked to well-being. The authors explored one of the possible antecedents of locus of control such as secure children's attachment. The hypothesis was that locus of control acts as a mediator of the association between children's attachment and their mental health, in terms of depression, anxiety (internalizing problems), and aggression (externalizing problems). Participants were 206 children with ages ranging from 8 to 14 years. The authors obtained data from teachers as well as by self-report. Structural equations modelling yielded significant results for both a direct path from insecure attachment to internalizing problems and an indirect pathway in which locus of control functions as a mediating variable between children's attachment and internalizing problems. Although the data were consistent with the mediated pathway with regard to internalizing problems, different findings emerged for aggression. Insecure attachment was a significant predictor of aggressive behavior, while locus of control was not a mediator between attachment and aggressive behavior. The authors' findings confirm the mediating role of the locus of control between attachment and internalizing problems, but not between attachment and externalizing ones.

Observed Free-Play Patterns of Children with ADHD and Their Real-Life Friends.

Previous observational studies conducted in highly structured, analog situations indicate that children with Attention-Deficit/Hyperactivity Disorder (ADHD) mismanage their relationships with same-age peers and friends. Such structured situations may not, however, fully represent the true nature of children's play, which is typically characterized by free choice, intrinsic motivation, and spontaneity. The unique objective of the current observational study was to describe how 87 children with ADHD and 46 comparison (76% boys) aged 7-13 years behave when interacting with their real-life dyadic friends during an unstructured, free-play situation. Results indicate that dyads comprising one referred child with ADHD and an invited friend ("ADHD dyads") engaged in less cooperative play, displayed less companionship, and showed less sensitivity to friends than comparison dyads. ADHD dyads also engaged in more conflict and exhibited significantly more negative affect than comparison dyads. These findings complement and extend, possibly with somewhat enhanced ecological validity, results obtained in previous studies on the friendships of children with ADHD featuring closed-field observations and questionnaire methodology.

Anger expression in children and adolescents: a review of the empirical literature.

Understanding the links between anger expression by children and adolescents, their health, and their interpersonal interactions is important given the evidence that anger is associated with maladjustment and illness among adults. This review covers: 1) possible origins of the awareness and expression of anger; 2) assessment of anger in children and adolescents, including both self-report and observational approaches; 3) implications of anger expression for interpersonal relationships; and 4) outcomes of anger expression. Dimensions of anger expression found in adults have been corroborated to some extent in child and adolescent data. Reliable and valid measures of these dimensions have been developed. There has been much less research on the correlates of maladaptive anger expression in children or adolescents than in adults. Nevertheless, the current data base provides some confirmation that youth who cope inappropriately with their anger are at risk for problematic interpersonal relationships and negative outcomes in terms of both mental and general health.

Forgiveness and friendship protect adolescent victims of bullying from emotional maladjustment.

BACKGROUND: Adolescent victims of bullying often present high levels of maladjustment, such as depression, anxiety, and the inability to manage anger. Both forgiveness and friendship have been found to be moderating agents for the debilitating psychological effects seen in the victims of bullying. Our aim was to explore the roles of forgiveness and friendship in the psychological adjustment of victimised youths. METHOD: The sample was composed of 2,105 adolescents (age range 13-20) recruited from central and southern Italy. We collected information on bullying, forgiveness, friendship, depression, anxiety and anger. RESULTS: We found that more victimisation and not having a best friend had an additive effect on maladjustment. Moreover, adolescents who scored lower in forgiveness were more likely to be depressed and angry. DISCUSSION: Our data provide confirmation that forgiveness is a protective factor for Italian adolescents, as is friendship, although they do not operate as interactive protective factors. Given that forgiveness is so significantly associated with wellbeing and the fact that it can be taught and enhanced in both clinical and school settings, it would be worthwhile to include work on forgiveness in prevention and treatment programmes.

Dysfunctional eating behaviors, anxiety, and depression in Italian boys and girls: the role of mass media.

OBJECTIVE: Extensive research has implicated identification with characters in mass media in the emergence of disordered eating behavior in adolescents. We explored the possible influence of the models offered by television (TV) on adolescents' body image, body uneasiness, eating-disordered behavior, depression, and anxiety. METHODS: Three hundred and one adolescents (aged 14-19) from southern Italy participated. They completed a questionnaire on media exposure and body dissatisfaction, the Eating Disorder Inventory-2, the Body Uneasiness Test, the Beck Depression Inventory, and the State-Trait Anxiety Inventory - Form Y. RESULTS: The main factors contributing to females' eating-disordered behaviors were their own desires to be similar to TV characters, the amount of reality and entertainment TV they watched, and the discrepancy between their perceptions of their bodies and those of TV characters. Friends' desire to be similar to TV characters contributed most to depression, anxiety, body uneasiness, and eating disorders for both males and females. CONCLUSION: Our data confirm that extensive watching of reality and entertainment TV correlates with eating-disordered behavior among females. Moreover, the well-known negative effects of the media on adolescents' eating-disordered behaviors may also be indirectly transmitted by friends who share identification with TV characters.