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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 ...
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 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 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 ...
Molecular dynamics (MD) simulations, performed with embedded atom potentials, are used to understand the formation of defects following displacement cascades in Ni. Different empirical potentials, presenting large differences in stacking fault energy (SFE) ...
Oxide dispersion strengthened (ODS) ferritic steels are investigated as possible structural material for the future generation of high temperature gas cooled nuclear reactors. ODS-steels are considered to replace other high temperature materials for tubing ...
Line-narrowing multiple pulse techniques are applied to a spherical sample crystal of biphenyl. The 10 different proton shielding tensors in this compd. are detd. The accuracy level for the tensor components is 0.3 ppm. The assignment of the measured tenso ...
The populations of long-lived spin states, in particular, populations of singlet states that are comprised of antisymmetric combinations of product states, ∣αIβS⟩−∣βIαS⟩, are characterized by very long lifetimes because the dipole-dipole interaction betwee ...
The authors present a method to calc. NMR chem. shielding tensors in condensed phases by a hybrid quantum mech./mol. mech. (QM/MM) approach. The authors propose a modification of the conventional QM/MM technique, adding a general repulsive potential to the ...
