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Semi-Lagrangian (SL) schemes are of utmost relevance to simulate two-phase flows where advection dominates. The combination of SL schemes with the finite element (FE) method and arbitrary Lagrangian-Eulerian (ALE) dynamic meshes yields a strong ingredient ...
In analogy to the authors' successful PX2+ insertion reactions, an AsX2+ insertion route was explored to obtain new arsenic halogen cations. Two new salts were prepd.: AsBr4+[Al(OR)4]-, starting from AsBr3, Br2 and Ag[Al(OR)4], and I2As-PI3+[Al(OR)]4 from ...
The development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Often, progress can only be made by complementing work with electronic-structure modeling, harnessing the efficiency, predi ...
Quantum state-resolved sticking coefficients on Pt(111) and Ni(111) surfaces have been measured for CH4 excited to the first overtone of the antisymmetric C-H stretch (2ν3) at well defined kinetic energies in the range of 10-90 kJ/mol. The ground state rea ...
Rydberg series obsd. in the excitation spectra of Cl and H atoms isolated in the rare gas (Rg) crystals Kr and Xe are assocd. with the charge transfer species Cl-Rg+ and H-Rg+. The progressions originate from hole states of Rg+ which converge to the top of ...
Structured progressions, assocd. with the Cl-Rg+ and H-Rg+ charge transfer species, are obsd. for Cl and H atoms isolated in Kr and Xe (Rg) crystals and are assigned as transitions to Rydberg states. The Rydberg levels correspond to delocalized pos. hole s ...
Electronic states and solvation of Cu and Ag aqua ions are investigated by comparing the Cu2+ + e- -> Cu+ and Ag2+ + e- -> Ag+ redox reactions using d. functional-based computational methods. The coordination no. of aq. Cu2+ is found to fluctuate between 5 ...
