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The metalation of 2,3-, 2,6-, 2,4- and 3,5-dichlorobenzotrifluorides can be readily effected with std. reagents such as lithium diisopropylamide, lithium 2,2,6,6-tetramethylpiperidide, and butyllithium at the chlorine-adjacent 4- and 3-positions and the ch ...
We used X-ray absorption in the partial fluorescence yield mode (PFY-XAS), and resonant X-ray emission (RXES) to study the pressure dependence of Yb valence in the intermediate valence compound YbAl2. We find that the Yb valence changes from 2.25 at ambien ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
By checking the chemistry underlying the concept of "supramolecular cluster catalysis" we identified two major errors in our publications related to this topic, which are essentially due to contamination problems. (1) The conversion of the "closed" cluster ...
Microscopic processes induced by the controlled deposition of mass selected silver clusters on graphite (HOPG) and Pt(111) are investigated. The implantation of silver clusters into the HOPG surface is analyzed. The first step consists in a systematic stud ...
Specific heat CP of zirconia and yttria stabilized zirconia doped or not with erbia and ceria was measured from 128 to 823 K and of yttria stabilized zirconia doped with erbia and plutonia from 443 to 1573 K. The new determined data were modelled using Deb ...
We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized such that it minimizes the errors in the electronic structu ...
Elements in the neighborhood of a stimulus can modulate both the subjective perception of and the neural responses to this stimulus. Investigations of this contextual modulation usually focus on low level features such as the orientation difference between ...
The structural and dynamical properties of the four a-helix bundle Due Ferri 1, which is a generic mimic of diiron proteins, have been explored using d. functional theory (DFT) based and hybrid quantum/classical mol. dynamics (QM/MM) simulations. Four quan ...
Novel x-ray spectroscopies such as high-resolution x-ray absorption (XAS) performed in the partial fluorescence yield mode (PFY), and resonant emission (RXES) offer new opportunities to probe the bulk electronic configuration in strongly correlated systems ...
