The solution of the Liouville–von Neumann equation in the relativistic Dirac–Kohn–Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin–orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation ...

A combination of Cr K-edge XAS and DFT calculations have been performed on archetypal chromium porphyrinoid complexes Cr^IV[TMP]O (<b>2</b>) and Cr^V[TPC]O (<b>3</b>), and the results have been compared to the reference compound Cr^III[TPP]Cl (<b>1</b>), where TPP²⁻, TMP²⁻, and TPC³⁻ are the anions of <i>meso</i>-tetraphenylporphyrin, ...

<i>Background</i> - <i>Para</i>-nitrophenyl phosphate, the common substrate for alkaline phosphatase (AP), is available as a cyclohexylamine salt. Here, we report that cyclohexylamine is a non-competitive inhibitor of APs.<br><br> <i>Methods</i> - Cyclohexylamine inhibited four different APs. Co-crystallization with the cold-active <i>Vibrio</i> AP (VAP) was performed and the structure solved.<br><br> ...

In September 2019, the German research icebreaker Polarstern started the largest multidisciplinary Arctic expedition, the MOSAiC (Multidisciplinary drifting Observatory for the Study of Arctic Climate) drift experiment. Being moored to ice floes at high Arctic for a whole year, thus including the winter season, the main goal of the expedition is to better understand and quantify relevant processes ...

<i>INTRODUCTION</i>: The point of departure for our paper is that most modern statistical models are built to be flexible enough to model diverse data generating mechanisms. Good statistical practice requires us to limit this flexibility, which is typically controlled by a small number of parameters, to the amount “needed” to model the data at hand. The Bayesian framework provides a natural method ...

To date the final stage in deglaciation of the Greenland shelf, when a contiguous ice sheet margin on the inner shelf transitioned to outlet glaciers in troughs with intervening ice-free areas, we generated cosmogenic ¹⁰Be dates from bedrock knobs on six outlying islands along a stretch of 300 km of the southwestern Greenland coast. Despite ¹⁰Be inheritance influencing some ...

In the context of computer networks, decentralization is a network architecture that distributes both workload and control of a system among a set of coequal participants. Applications based on such networks enhance trust involved in communication by eliminating the external author- ities with self-interests, including governments and tech companies. The decentralized model delegates the ownership ...

Monomeric alpha-synuclein (aSyn) is a well characterised protein that importantly binds to lipids. aSyn monomers assemble into amyloid fibrils which are localised to lipids and organelles in insoluble structures found in Parkinson’s disease patient’s brains. Previous work to address pathological aSyn-lipid interactions has focused on using synthetic lipid membranes, which lack the complexity of ...

In this thesis, we have explored the possibility of bringing CSP-like concurrency modeling to an embedded environment. With the growth of IoT and embedded software, many of the hardships that come with concurrent coding in an inherently event-driven environment become more apparent. Convoluted and complex code is often used to handle the many fallacies of concurrency. We are solving this problem by ...