Fachbereich Ingenieurwissenschaften und Kommunikation
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The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to provide a consistent theoretical framework for which clear comparisons can be made. In this paper, we compute the minima, first- and second-order saddle points, and torsion-coupled surfaces for methanol, ethanol, propan-2-ol, and propanol using consistent high-level MP2 and CCSD(T) methods. While for certain molecules more rigorous methods were employed, the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pV5Z theory level was used throughout to provide relative energies of all minima and first-order saddle points. The rPE surfaces were uniformly computed at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level. To the best of our knowledge, this represents the most extensive study for alcohols of this kind, revealing some new aspects. Especially for propanol, we report several new conformations that were previously not investigated. Moreover, two metrics are included in our analysis that quantify how the selected surfaces are similar to one another and hence improve our understanding of the relationship between these alcohols.
Sharpening the Educational Toolset - Promoting Professional Development of University Lecturers
(2016)
Low power dissipation is a current topic in digital design, and therefore, it should be covered in a state-of-the-art electrical engineering curriculum. This paper describes how low-power design can be addressed within a digital design course. Doing so would be beneficial for both topics because low-power design is not detached from the systems perspective, and the digital design course would be enriched by references to current challenges and applications. Thus, the presented course should serve as an example of how a course can be developed to also teach students about sustainable engineering.
Using an Embroidery Machine to Achieve a Deeper Understanding of Electromechanical Applications
(2013)