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The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...
We introduce a model-independent strategy to study narrow resonances which we apply to a heavy vector triplet of the Standard Model (SM) group for illustration. The method is based on a simplified phenomenological Lagrangian which reproduces a large class ...
We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu2(BO3)(2). Based on the hopping integrals and Coulomb interactions calculated with local-density approx ...
Helium atoms are known to have a significant impact on materials used in fission and fusion reactors. In particular, the presence of helium atoms can change the mechanical properties and degrade the lifetime of reactors. In order to develop the helium-resi ...
The photoexcitation and photoionization dynamics of sodium atoms deposited on the surface of helium nanodroplets and aromatic molecules (aniline, phenol and toluene) embedded in the interior of droplets have been investigated by a variety of spectroscopic ...
A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladd ...
The multicenter bonding pattern of the intriguing hexa-, hepta-, and octacoordinate boron wheel series (e.g., CB62-, CB7-, B-8(2-), and SiB8 as well as the experimentally detected CB7-, isomer) is revised using the block-localized wave function analyzed by ...
Molecular dynamics (MD) simulation of displacement cascades in Fe-0.1%He are used to investigate the synergistic effects of primary knock-on atoms (PKA) and He on the irradiation damage production at temperatures between 10 K and 523 K. The results indicat ...
The solvation dynamics of non-thermal species in liquid helium has been investigated by photolyzing alkyl iodide molecules, CH3I, C2H5I and CF3I, embedded in helium nanodroplets. The iodine and CH3 fragments are found to leave the droplets solvated by a fi ...
The dynamics of laser-excited sodium atoms at the surface of helium nanodroplets has been investigated as a function of quantum state. For all cases excitation of the system leads to desorption of the sodium atom from the droplet surface. The mean kinetic ...
