448 research outputs found
Cadmium sulfide in a Mesoproterozoic terrestrial environment
Peer reviewedPostprin
Ions in solution: Density Corrected Density Functional Theory (DC-DFT)
Standard density functional approximations often give questionable results
for odd-electron radical complexes, with the error typically attributed to
self-interaction. In density corrected density functional theory (DC-DFT),
certain classes of density functional theory calculations are significantly
improved by using densities more accurate than the self-consistent densities.
We discuss how to identify such cases, and how DC-DFT applies more generally.
To illustrate, we calculate potential energy surfaces of HOCl and
HOHO complexes using various common approximate functionals, with
and without this density correction. Commonly used approximations yield wrongly
shaped surfaces and/or incorrect minima when calculated self consistently,
while yielding almost identical shapes and minima when density corrected. This
improvement is retained even in the presence of implicit solvent
Industrial work placement in higher education: a study of civil engineering student engagement
For civil engineering undergraduates, the opportunity to spend a period of time in formal industrial work placement provides an invaluable learning experience. This paper reviews student engagement with short-term industrial placement and provides analysis of questionnaires (n=174) returned by undergraduates studying civil engineering at four Higher Education Institutes (HEI’s) in the West of Scotland. The data captures industrial placement statistics, employability skill-sets and presents brief testimonies from students. Whilst the journey to becoming a professional civil engineer is undoubtedly enhanced by short-term placement clear opportunities exist for HEI’s to affect and change existing pedagogical discourse. Commentary is likely to resonate beyond civil engineering and serve as a timely reminder of the need to re-invigorate academia / industry curriculum partnerships
Structure-based design and synthesis of antiparasitic pyrrolopyrimidines targeting pteridine reductase 1
The treatment of Human African Trypanosomiasis remains a major unmet health need in sub-Saharan Africa. Approaches involving new molecular targets are important and pteridine reductase 1 (PTR1), an enzyme that reduces dihydrobiopterin in Trypanosoma spp. has been identified as a candidate target and it has been shown previously that substituted pyrrolo[2,3-d]pyrimidines are inhibitors of PTR1 from T. brucei (J. Med. Chem. 2010, 53, 221-229). In this study, 61 new pyrrolo[2,3-d]pyrimidines have been prepared, designed with input from new crystal structures of 23 of these compounds complexed with PTR1, and evaluated in screens for enzyme inhibitory activity against PTR1 and in vitro antitrypanosomal activity. 8 compounds were sufficiently active in both screens to take forward to in vivo evaluation. Thus although evidence for trypanocidal activity in a stage I disease model in mice was obtained, the compounds were too toxic to mice for further development
Simulation and background characterisation of the SABRE South experiment
SABRE (Sodium iodide with Active Background REjection) is a direct detection
dark matter experiment based on arrays of radio-pure NaI(Tl) crystals. The
experiment aims at achieving an ultra-low background rate and its primary goal
is to confirm or refute the results from the DAMA/LIBRA experiment. The SABRE
Proof-of-Principle phase was carried out in 2020-2021 at the Gran Sasso
National Laboratory (LNGS), in Italy. The next phase consists of two full-scale
experiments: SABRE South at the Stawell Underground Physics Laboratory, in
Australia, and SABRE North at LNGS. This paper focuses on SABRE South and
presents a detailed simulation of the detector, which is used to characterise
the background for dark matter searches including DAMA/LIBRA-like modulation.
We estimate an overall background of 0.72 cpd/kg/keV in the energy range
16 keV primarily due to radioactive contamination in the crystals.
Given this level of background and considering that the SABRE South has a
target mass of 50 kg, we expect to exclude (confirm) DAMA/LIBRA modulation at
within 2.5 years of data taking
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