Fachbereich Ingenieurwissenschaften und Kommunikation
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An Universitäten und Fachhochschulen ist die Mathematik-Ausbildung eines der Nadelöhre für angehende Ingenieurinnen und Ingenieure. Viele Studierende der Ingenieurwissenschaften scheitern in den ersten Studiensemestern an den Anforderungen der Mathematik. Lehrende, Fach- und Hochschuldidaktiker/innen und zunehmend auch Fachvertretungen und Verbände stellen sich die Frage, was an den Fakultäten und Fachbereichen getan werden kann, damit Studierende ihre mathematischen Fähigkeiten vergrößern und den anspruchsvollen Studienweg zur Ingenieurin oder zum Ingenieur meistern können.
Digitaltechnik
(2016)
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.