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Optimal photoelectron circular dichroism of a model chiral system
(2024-06-03)
We optimize the internuclear geometry and electronic structure of a model chiral system to achieve a maximal photoelectron circular dichroism (PECD) in its one-photon ionization by circularly polarized light. The electronic structure calculations are performed by the single center method, while the optimization is done using quantum alchemy employing a Taylor series expansion. Thereby, the effect of bond lengths and uncompensated charge distributions on the chiral response of the model is investigated theoretically ...
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At the limits of bisphosphonio-substituted stannylenes
(2023-12-13)
Donor stabilization of Sn(II) and Pb(II) halides with 1,1’-ferrocenylene bridged bisphosphanes has been explored for Fe(C₅H₄P(C6H₅)₂)₂ (dppf), and Fe(C₅H₄PH(C₄H9))₂. These bisphosphanes are reacted with SnBr₂ and PbCl₂ with and without additional Lewis acid (AlCl₃) forming acyclic and cyclic donor adducts from which the latter represent bisphosphoniotetrylenes. Since dynamic exchange in solution is observed, characterization includes solution and solid-state NMR in addition to SC-XRD, amended by DFT calculations.
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Influence of self-assessment and conditional metaconceptual knowledge on students' self-regulation of intuitive and scientific conceptions of evolution
(2024-02-28)
Intuitive conceptions based on cognitive biases (teleology, anthropomorphism, and essentialism) often prove helpful in everyday life while simultaneously being problematic in scientific contexts. Nonetheless, students often have intuitive conceptions of scientific topics such as evolution. As potential approaches to enable students to selfregulate their conceptions in the context of evolution, we investigated the effectiveness of two instructional approaches that are based on metacognition and selfregulated learning: ...
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Performance comparison of a fixed-bed solar grain dryer with and without latent heat storage
(2024-04-21)
Latent heat storage has gained attention as an energy storage method for solar drying due to its high storage density. However, its overall impact in drying performance has not been sufficiently investigated. This study presents detailed, validated mathematical models necessary for the transient simulation of a solar dryer with latent heat storage with the aim of assessing the effect that such storage has on the deep bed drying of wheat. Computer simulations were run with weather data from Germany. A fixed bed dryer ...