Multi-component lead halide perovskites have recently emerged as new promising materials for solar cells and light emitting devices. Essential to their remarkable performance is the notion of doping with inorganic and organic cations such as...
Band structures are a widely used tool in solid state physics and materials science to analyze the electronic structure of crystalline materials. However, the band structure of materials relevant for actual applications are often rather...
Whether you are a solid state physicist thinking of chemistry as too arcane or a chemist puzzled by band structure theory: Try out our new tutorial and learn how to neatly link these two fields,...
A recent Nature Communication paper reports thorium complexes with Th-As multiple bonds, stabilized by bulky triamidoamine ligands. The bonding interactions in the novel thorium arsinidiides (ThAs(H)K and ThAs(H)Th) and arsenido (ThAsTh) are studied with relativistic...
The separation of highly radioactive minor actinides from lanthanides and other fission products within the nuclear fuel cycle is crucial in both the recycling of used nuclear fuel and as a prelude to waste storage....
The Cl K-edge XAS of Americium(III) Hexachloride were simulated and analyzed based on spin-orbit DFT transition dipole moment method. Direct evidence of 5f and 3p orbital mixing in Am–Cl bond was observed. Combining experimental Cl K-edge XAS and theoretical simulation, the comparison between AmCl63-...
In a recent Science paper the Gaunt group reports facile access to β-lactams via palladium-catalyzed coupling of aliphatic amines and carbon monoxide. The scope of the reaction is remarkably broad; over 40 substrates are illustrated, bearing a...
A spin forbidden reaction occurs with a change of the total electronic spin from reactants to products. The mechanistic study is therefore not trivial, since the reaction does not occur on a single adiabatic potential...
Gold nanoclusters have a good biocompatibility and low cytotoxicity. Encapsulated metal atoms can stabilize gold nanoclusters as well as change chemical and physical properties with respect to hollow clusters. Based on a typical Au14-cage structure, Prof. Wang...
A combined experimental and theoretical exploration of uranyl nanoclusters is the recent cover piece of Chem. Eur. J. Uranyl polyoxometalates from 28 units (U28) form nanocapsules that are stabilized by the anion they encapsulate. In this study...