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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