Uranium hydrides are not only materials necessary for an understanding of fundamental aspects of actinides. They are also relevant for nuclear technologies as well as for specific hydrogen storage tasks, e.g. storing tritium in nuclear fusion devices. The electronic structure of uranium hydrides (α- and β-UH3, UH2) reflects two contradictory tendencies. One is a charge transfer from U towards...
The Non-Covalent Interactions Atlas is a database gathering next-generation computational chemistry benchmark data sets covering wide range of non-covalent interactions. The data sets are openly available in an on-line repository at www.nciatlas.org.
The aim of the project is to map all the important classes of non-covalent interactions with high-quality data sets significantly exceeding...
Activation of dioxygen attracts enormous attention due to its potential for utilization of methane and applications in other selective oxidation reactions. Employing periodic DFT calculations we discovered a cleavage of dioxygen over distant binuclear Fe(II).[1] Our experiments confirmed splitting dioxygen at room temperature and showed that pairs of the formed distant Alpha-oxygen species...
One of the main difficulties in the control of the nanoscale friction is represented by the complexity of non-equilibrium processes occurring in tribological contacts.
To understand the origin of the nanoscale friction and to design new tribological materials, we conduct quantum mechanical studies on Transition Metal Dichalcogenides and TiO2 surfaces, chosen as prototypical materials. We...
