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Molecular dynamics (MD) as a field of molecular modelling has great potential to revolutionize our knowledge and understanding of complex macromolecular structures. Its field of application is huge, reaching from computational chemistry and biology over material sciences to computer-aided drug design. This thesis on one hand provides insights into the underlying physical concepts of molecular dynamics simulations and how they are applied in the MD algorithm, and also briefly illustrates different approaches, as for instance the molecular mechanics and molecular quantum mechanics approaches.
On the other hand an own all-atom MD algorithm is implemented utilizing and simplifying a version of the molecular mechanics based AMBER force field published by \big[\cite{cornell1995second}\big]. This simulation algorithm is then used to show by the example of oxytocin how individual energy terms of a force field function. As a result it has been observed, that applying the bond stretch forces alone caused the molecule to be compacted first in certain regions and then as a whole, and that with adding more energy terms the molecule got to move with increasing flexibility.
In this thesis we examined the question whether personality traits of early child care workers influence process quality in preschool.
Research has shown that in educational settings such as preschool, pedagogical quality affects children’s developmental outcome (e.g. NICHD, 2002; Peisner-Feinberg et al., 1999). A substantial part of pedagogical quality known to be vital in this respect is the interaction between teacher and children (e.g., Tietze, 2008). Results of prior classroom research indicate that the teachers’ personality might be an important factor for good teacher-child-interaction (Mayr, 2011). Thus, personality traits might play a vital role for the interaction in preschool. Therefore, the aims of this thesis were to a) identify pivotal personality traits of child care workers, b) assess ideal levels of the identified personality traits and c) examine the relationship between pivotal personality traits and process quality. On that account, we conducted two requirement analyses and a video study. The results of these studies showed that subject matter experts (parents, child care workers, lecturers) partly agreed as to which personality traits are pivotal for child care workers. Furthermore, the experts showed high consensus with regard to the minimum, ideal and maximum personality trait profiles. Furthermore, child care workers whose profiles lay closer to the experts’ ideal also showed higher process quality. In addition, regression analyses showed that the child care workers’ levels of the Big Two (Communion and Agency) related significantly to their process quality.
The history of human kind is characterized by social conflict. Every conflict can be the starting point of social change or the escalation into more destructive forms. The social conflict in regard to rising numbers of refugees and their acceptance that arose in most host countries in 2015 already took on destructive forms – in Germany, right-wing extremists attacked refugee shelters and even killed multiple people, including political leaders who openly supported refugees. Thus, incompatible expectancies and values of different parts of the society led to violent action tendencies, which tremendously threaten intergroup relations. Psychological research has developed several interventions in past decades to improve intergroup relations, but they fall short, for example, when it comes to the inclusion of people with extreme attitudes and to precisely differentiate potential prosocial outcomes of the interventions. Thus, this dissertation aimed to a) develop psychological interventions, that could also be applied to people with more extreme attitudes, thereby putting a special emphasis on collecting a diverse sample; b) gain knowledge about target- and outcome specific effects: Who benefits from which intervention and how can specific prosocial actions be predicted in order to develop interventions that guide needs-based actions; and c) shed light on potential underlying mechanisms of the interventions.
The dissertation will be introduced by the socio-political background that motivated the line of research pursued, before providing an overview of the conceptualization of social conflicts and potential psychological inhibitors and catalyzers for conflict transformation. Based on past research on socio-psychological interventions and their limitations, the aims of the dissertation will be presented in more detail, followed by a short summary of each manuscript. Overall, the present thesis comprises four manuscripts that were summarized in the general discussion into a road map for social-psychological interventions to put them into a broader perspective. The road map aspires to provide recommendations for increasing – either approach-oriented or support-oriented actions – by the socio-psychological interventions for a variety of host society groups depending on their pre-existing attitude towards refugees.
A Paradoxical Intervention targeting central beliefs of people with negative attitudes towards refugees influenced inhibitory and catalyzing factors for conflict transformation over the course of three experiments – thereby providing an effective tool to establish approach-oriented action tendencies, such as the willingness to get in contact with refugees. Further, the dissertation presents a novel mechanism – namely Cognitive Flexibility – which could explain the Paradoxical Interventions’ effect of past research. By positively affecting a context-free mindset, the Paradoxical Intervention could impact more flexible thought processes in general, irrespective of the topic tackled in the Paradoxical Intervention itself. For people with rather positive attitudes addressing emotions may increase specific support-oriented action tendencies. The dissertation provides evidence of a positive relation between moral outrage and hierarchy-challenging actions, such as solidarity-based collective action, and sympathy with prosocial hierarchy-maintaining support-oriented actions, such as dependency-oriented helping. These exclusive relations between specific emotions and action intentions provide important implications for the theorizing of emotion-behavior relations, as well as for practical considerations. In addition, a diversity workshop conducted with future diplomats showed indirect effects on solidarity-based collective action via diversity perception and superordinate group identification, thereby extending past research by including action intentions and going beyond the focus on grassroot-initiatives by presenting an implementable intervention for future leaders in a real world context.
Taken together, this dissertation provides important insights for the development of socio-psychological interventions. By integrating a diverse sample, including members of institutions on meso- and macro-levels (non-governmental organizations and future politicians) of our society, this dissertation presents a unique multi-perspective of host society members on the social conflict of refugee acceptance and support. Thereby, this work contributes to theoretical and practical advancement of how social psychology can contribute not only to negative peace – by for example (indirectly) reducing support of violence against refugees – but also to positive peace – by for example investigating precursors of hierarchy-challenging actions that enable equal rights.
On-screen interactive presentations have got immense popularity in the domain of attentive interfaces recently. These attentive screens adapt their behavior according to the user's visual attention. This thesis aims to introduce an application that would enable these attentive interfaces to change their behavior not just according to the gaze data but also facial features and expressions. The modern era requires new ways of communications and publications for advertisement. These ads need to be more specific according to people's interests, age, and gender. When advertising, it's important to get a reaction from the user but not every user is interested in providing feedback. In such a context more, advance techniques are required that would collect user's feedback effortlessly. The main problem this thesis intends to resolve is, to apply advanced techniques of gaze and face recognition to collect data about user's reactions towards different ads being played on interactive screens. We aim to create an application that enables attentive screens to detect a person's facial features, expressions, and eye gaze. With eye gaze data we can determine the interests and with facial features, age and gender can be specified. All this information will help in optimizing the advertisements.
Although most plastic pollution originates on land, current research largely remains focused on aquatic ecosystems. Studies pioneering terrestrial microplastic research have adapted analytical methods from aquatic research without acknowledging the complex nature of soil. Meanwhile, novel methods have been developed and further refined. However, methodical inconsistencies still challenge a comprehensive understanding of microplastic occurrence and fate in and on soil. This review aims to disentangle the variety of state-of-the-art sample preparation techniques for heterogeneous solid matrices to identify and discuss best-practice methods for soil-focused microplastic analyses. We show that soil sampling, homogenization, and aggregate dispersion are often neglected or incompletely documented. Microplastic preconcentration is typically performed by separating inorganic soil constituents with high-density salt solutions. Not yet standardized but currently most used separation setups involve overflowing beakers to retrieve supernatant plastics, although closed-design separation funnels probably reduce the risk of contamination. Fenton reagent may be particularly useful to digest soil organic matter if suspected to interfere with subsequent microplastic quantification. A promising new approach is extraction of target polymers with organic solvents. However, insufficiently characterized soils still impede an informed decision on optimal sample preparation. Further research and method development thus requires thorough validation and quality control with well-characterized matrices to enable robust routine analyses for terrestrial microplastics.
Eine zutreffende Diagnose über den aktuellen Kenntnisstand der jeweiligen Schülerinnen und Schüler ist notwendig, um adäquat in Gruppenarbeitsprozesse intervenieren zu können. Von diesem Zusammenhang wird in der Literatur weit-gehend ausgegangen, jedoch gibt es bisher kaum empirische Studien, die diesen belegen. Die vorliegende Arbeit widmet sich schwerpunktmäßig dem Interventi-onsverhalten von Studierenden. Dabei wird die prozessdiagnostische Fähigkeit „Deuten“ zugrundegelegt, um unterschiedliches Interventionsverhalten auf diese Fähigkeit zurückführen zu können. Sowohl beim Aufbau diagnostischer Fähig-keiten als auch bei der (Weiter-)Entwicklung des eigenen Lehrerhandelns gilt Reflexion als hilfreich. Entsprechend wird auch das Zusammenspiel von Pro-zessdiagnose und Reflexionsverhalten sowie von Interventionsverhalten und Reflexionsverhalten untersucht.
Für die Erhebung der prozessdiagnostischen Fähigkeit „Deuten“ wurden drei Videovignetten erstellt und in das Videodiagnosetool ViviAn eingebunden. Die Videovignetten zeigen jeweils vier Schülerinnen, die sich mit dem Thema „Ter-me“ beschäftigen. Im Rahmen eines Lehr-Lern-Labores wurden über vier Se-mester hinweg alle teilnehmenden Studierenden dazu angehalten, die Videovig-netten zu bearbeiten. Ebenso konzipierten sie jeweils zu dritt eine Laborstation im Mathematik-Labor „Mathe ist mehr“ und erprobten diese mit einer Schul-klasse. Dabei wurden die Interventionen der Studierenden in die Gruppenarbeits-prozesse der Schülerinnen und Schüler videographiert. Anschließend reflektierten die Studierenden in Kleingruppen über die Erprobungen und über die getätigten Interventionen. Die Reflexionsgespräche wurden ebenfalls videographiert.
Es zeigt sich, dass die Studierenden, die sich zum Zeitpunkt der Erhebung im Masterstudium befanden, noch Entwicklungsspielraum in Bezug auf ihre pro-zessdiagnostische Fähigkeit „Deuten“ besitzen. Im Hinblick auf die Interventio-nen waren responsive Interventionen häufiger angemessen als invasive Interven-tionen, wobei responsive Internvetionen auch vergleichsweise häufiger dazu führten, dass mehr Schülerinnen und Schüler nach der Intervention aktiv waren. Studierende mit höherer prozessdiagnostischer Fähigkeit „Deuten“ intervenierten jedoch häufiger invasiv und tätigten dabei trotzdem angemessenere und aktivie-rendere Interventionen als ihre Kommilitoninnen und Kommilitonen. Entspre-chend scheint sich die prozessdiagnostische Fähigkeit „Deuten“ positiv auf die Interventionen der Studierenden auszuwirken und sollte daher bereits im Rah-men des (Lehramts-)Studiums verstärkt geschult werden.