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Relativistic radial electron density functions and natural orbitals from GRASP2018

A new module, RDENSITY, of the GRASP2018 package [1] is presented for evaluating the radial electron density function of an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave function in the fully relativistic scheme. The present module is the relativistic version of DENSITY [2] that was developed for the ATSP2K package [3]. The calculation of the s

[Kr]4d104f13, The final layzer quenched configuration for highly charged ions

We discuss the Layzer quenched ground state configuration of [Kr]4d104f13 along the Praseodymium (Pr) isoelectronic sequence between 80≤Z≤100. The 2F fine structure energy is examined from the point of view of the various contirbutions: correlation, frequency-independent and dependent Breit interaction and the two QED terms, self energy and vacuum polarisation. We find the fine structure energy to

Engineering Bifidobacterium longum Endo-α-N-acetylgalactosaminidase for Neu5Acα2-3Galβ1-3GalNAc reactivity on Fetuin

Endo-α-N-acetylgalactosaminidase from Bifidobacterium longum (EngBF) belongs to the glycoside hydrolase family GH101 and has a strict preference towards the mucin type glycan, Galβ1-3GalNAc, which is O-linked to serine or threonine residues on glycopeptides and -proteins. While other enzymes of the GH101 family exhibit a wider substrate spectrum, no GH101 member has until recently been reported to

In-hospital versus out-of-hospital cardiac arrest : Characteristics and outcomes in patients admitted to intensive care after return of spontaneous circulation

Introduction: Cardiac arrest is characterized depending on location as in-hospital cardiac arrest (IHCA) or out-of-hospital cardiac arrest (OHCA). Strategies for Post Cardiac Arrest Care were developed based on evidence from OHCA. The aim of this study was to compare characteristics and outcomes in patients admitted to intensive care after IHCA and OHCA. Methods: A retrospective multicenter observ

Digging deep into a GAC filter – Temporal and spatial profiling of adsorbed organic micropollutants

A large pilot-scale granular activated carbon (GAC) filter was operated downstream in a full-scale wastewater treatment plant to remove organic micropollutants. To describe the spatial and temporal developments of micropollutant adsorption profiles in the GAC filter, micropollutants were extracted from GAC media taken at various filter depths and number of treated bed volumes. At a low number of t