Cluster-based approach utilizing optimally tuned TD-DFT to calculate absorption spectra of organic semiconductor thin films

The photophysics of organic semiconductor (OSC) thin films or crystals has garnered significant attention in recent years since a comprehensive theoretical understanding of the various processes occurring upon photoexcitation is crucial for assessing the efficiency of OSC materials. To date, research in this area has relied on methods using Frenkel–Holstein Hamiltonians, calculations of the GW-Bethe–Salpeter equation with periodic boundaries, or cluster-based approaches using quantum chemical methods, with each of the three approaches having distinct advantages and disadvantages. In this work, we introduce an optimally tuned, range-separated time-dependent density functional theory approach to accurately reproduce the total and polarization-resolved absorption spectra of pentacene, tetracene, and perylene thin films, all representative OSC materials. Our approach achieves excellent agreement with experimental data (mostly ≤0.1 eV) when combined with the utilization of clusters comprising multiple monomers and a standard polarizable continuum model to simulate the thin-film environment. Our protocol therefore addresses a major drawback of cluster-based approaches and makes them attractive tools for OSC investigations. Its key advantages include its independence from external, system-specific fitting parameters and its straightforward application with well-known quantum chemical program codes. It demonstrates how chemical intuition can help to reduce computational cost and still arrive at chemically meaningful and almost quantitative results

Questionnaire of chronic illness care in primary care-psychometric properties and test-retest reliability

<p>Abstract</p> <p>Background</p> <p>The Chronic Care Model (CCM) is an evidence-based approach to improving the structure of care for chronically ill patients with multimorbidity. The Assessment of Chronic Illness Care (ACIC), an instrument commonly used in international research, includes all aspects of the CCM, but cannot be easily extended to the German context. A new instrument called the "Questionnaire of Chronic Illness Care in Primary Care" (QCPC) was developed for use in Germany for this reason. Here, we present the results of the psychometric properties and test-retest reliability of QCPC.</p> <p>Methods</p> <p>A total of 109 family doctors from different German states participated in the validation study. Participating physicians completed the QCPC, which includes items concerning the CCM and practice structure, at baseline (T0) and 3 weeks later (T1). Internal consistency reliability and test-retest reliability were evaluated using Cronbach's alpha and Pearson's r, respectively.</p> <p>Results</p> <p>The QCPC contains five elements of the CCM (decision support, delivery system design, self-management support, clinical information systems, and community linkages). All subscales demonstrated moderate internal consistency and moderate test-retest reliability over a three-week interval.</p> <p>Conclusions</p> <p>The QCPC is an appropriate instrument to assess the structure of chronic illness care. Unlike the ACIC, the QCPC can be used by health care providers without CCM training. The QCPC can detect the actual state of care as well as areas for improvement of care according to the CCM.</p

Activation of the B cell receptor leads to increased membrane proximity of the Igα cytoplasmic domain.

Binding of antigen to the B cell receptor (BCR) induces conformational changes in BCR's cytoplasmic domains that are concomitant with phosphorylation of the immunoreceptor tyrosine-based activation motifs (ITAMs). Recently, reversible folding of the CD3ε and ξ chain ITAMs into the plasma membrane has been suggested to regulate T cell receptor signaling. Here we show that the Igα and Igβ cytoplasmic domains of the BCR do not associate with plasma membrane in resting B cells. However, antigen binding and ITAM phosphorylation specifically increased membrane proximity of Igα, but not Igβ. Thus, BCR activation is accompanied by asymmetric conformational changes, possibly promoting the binding of Igα and Igβ to differently localized signaling complexes

Recent updates on the Maser Monitoring Organisation

The Maser Monitoring Organisation (M2O) is a research community of telescope operators, astronomy researchers and maser theoreticians pursuing a joint goal of reaching a deeper understanding of maser emission and exploring its variety of uses as tracers of astrophysical events. These proceedings detail the origin, motivations and current status of the M2O, as was introduced at the 2021 EVN symposium

100 Gbit/s über 4-paarige symmetrische Verkabelung – Vision oder Realität?

Vorgestellt wird ein vom BMBF gefördertes Verbundprojekt, das sich zum Ziel gesetzt hat, die Machbarkeit der Datenübertragung von 100 Gbit/s über symmetrische Kupferverkabelungen zu untersuchen

Verhalten der Hochfrequenzübertragungseigenschaften von symmetrischen Kupferdatenkabeln in Abhängigkeit der Temperatur

Vorgestellt werden Untersuchungen mittels spektraler Messungen von Kupferdatenkabeln bei Temperaturen bis zu 100 °C

Well-being and engagement in home office : how the personality traits openness and ambiguity intolerance affect the well-being and engagement of employees in home office

Based on the theory of person-environment fit, this master's thesis investigated the influence of the personality traits ambiguity intolerance and openness on the subjective well-being and engagement of employees in two different home office models. I assumed that the personality traits ambiguity intolerance and openness have a positive effect on the subjective well-being and engagement of employees and that this relationship is moderated by the type of home office. A total sample of N = 142 was used to test the hypotheses via multiple regression. Although not all correlations in this study are moderated by home office as assumed, basic correlations emerge that allow us to identify possible starting points for supporting engagement and wellbeing of employees in home office. In this study, high ambiguity intolerance represents a conducive factor for increasing engagement in working at home office fully, while low ambiguity intolerance represents a conducive factor for increasing engagement in working at home office partially.Com base na teoria da adequação pessoa-ambiente, esta tese de mestrado investigou a influência dos traços de personalidade intolerância à ambiguidade e a abertura sobre o bem-estar subjectivo e o envolvimento dos empregados em dois modelos diferentes de escritório em casa. Assumi que a intolerância e abertura dos traços de personalidade ambiguidade têm um efeito positivo sobre o bem-estar subjectivo e o envolvimento dos empregados e que esta relação é moderada pelo tipo de escritório em casa. Uma amostra total de N = 142 foi utilizada para testar as hipóteses através de regressão múltipla. Embora nem todas as correlações neste estudo sejam moderadas pelo escritório em casa como se supõe, surgem correlações básicas que nos permitem identificar possíveis pontos de partida para apoiar o compromisso e o bem-estar dos empregados no escritório em casa. Neste estudo, a elevada intolerância à ambiguidade representa um factor conducente ao aumento do envolvimento no trabalho a tempo inteiro no escritório em casa, enquanto a baixa intolerância à ambiguidade representa um factor conducente ao aumento do envolvimento no trabalho no escritório em casa