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Organic electronics (OE) such as organic light-emitting diodes or organic solar cells represent an important and innovative research area to achieve global goals like environmentally friendly energy production. To accelerate OE material discovery, various computational methods are employed. For the initial generation of structures, a molecular cluster approach is employed. Here, we present a semi-automated workflow for the generation of monolayers and aggregates using the GFNn-xTB methods and composite density functional theory (DFT-3c). Furthermore, we present the novel D11A8MERO dye interaction energy benchmark with high-level coupled cluster reference interaction energies for the assessment of efficient quantum chemical and force-field methods. GFN2-xTB performs similar to low-cost DFT, reaching DFT/mGGA accuracy at two orders of magnitude lower computational cost. As an example application, we investigate the influence of the dye aggregate size on the optical and electrical properties and show that at least four molecules in a cluster model are needed for a qualitatively reasonable description. [ABSTRACT FROM AUTHOR]

Objectives: To determine the impact of pharmacist-provided educational seminars on the participant’s perception of the pharmacist’s role in providing women’s health education. Secondary objectives include the participant’s level of perceived benefit from the information provided during each presentation, as well as determining characteristics of participants who are interested in attending seminars. Methods: This is a prospective study conducted within a homeless women’s shelter in Phoenix, Arizona. Pharmacists and pharmacy students provided 10 monthly educational seminars on topics related to women’s health. Participants completed a pre- and post-seminar survey regarding their perceptions of the presentations and pharmacists. Results: Fifty-six participants attended at least one of 10 seminars from January to November 2014. The average age was 46 years old, taking approximately 3 medications, and 66% completed a high school degree or lower. Prior to the presentations, 30% of participants agreed or strongly agreed that they would seek advice from a pharmacist on the topic presented, which increased significantly to 82% of participants after the presentation (p

Designing organic semiconductors for practical applications in organic solar cells, organic field-effect transistors, and organic light-emitting diodes requires understanding charge transfer mechanisms across different length and time scales. The underlying electron transfer mechanisms can be efficiently explored using semiempirical quantum mechanical (SQM) methods. The dimer projection (DIPRO) method combined with the recently introduced non-self-consistent density matrix tight-binding potential (PTB) [Grimme et al., J. Chem. Phys. 158, 124111 (2023)] is used in this study to evaluate charge transfer integrals important for understanding charge transport mechanisms. PTB, parameterized for the entire Periodic Table up to Z = 86, incorporates approximate non-local exchange, allowing for efficient and accurate calculations for large hetero-organic compounds. Benchmarking against established databases, such as Blumberger's HAB sets, or our newly introduced JAB69 set and comparing with high-level reference data from ωB97X-D4 calculations confirm that DIPRO@PTB consistently performs well among the tested SQM approaches for calculating coupling integrals. DIPRO@PTB yields reasonably accurate results at low computational cost, making it suitable for screening purposes and applications to large systems, such as metal-organic frameworks and cyanine-based molecular aggregates further discussed in this work. [ABSTRACT FROM AUTHOR]