Traditionally, OLEDs only achieved an internal quantum efficiency of 25% since only singlet excited states can be used to emit fluorescence. The other 75% is excited to a triplet state and recently heavy metals have...
A recent combined experimental and theoretical study by the Kaupp group scrutinizes transition metal phosphanide chemistry which helps to understand catalytic processes involved in C-P bond formation and breaking. The reaction of a Pt-PPh3 with...
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...
Many congratulations to Jochen for winning the 2019 Schoellkopf Medal! In ADF, Jochen has implemented very useful methods for spectroscopic properties (NMR, EPR, NLO), including accurate and efficient relativistic treatment and analysis tools. Check out...
A new method of extracting hydrogen from water more efficiently could help underpin the capture of renewable energy in the form of sustainable fuel. Transition metal dichalcogenides are promising electrocatalytic materials for the hydrogen evolution...
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...
Generally, main group elements prefer obeying the 8-electron rule; while the transition metal elements tend to follow the 18-electron rule. Recently, scientists reported the isolation and spectroscopic identification of the eight-coordinated alkaline earth carbonyl complexes...
In a recently published JCTC article Jan Vicha and coworkers explain the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) NMR chemical shifts across the periodic table based on relativistic DFT calculations with spin-orbit coupling ZORA...
Jetsabel Figueroa, MSc. student in the OptoElectronics group at the TU Delft, benchmarked band gap calculations with BAND. During her internship with SCM she made use of the python scripting tool PLAMS (see the script with...
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...