Highlights with ‘Relativistic DFT’

Investigating the mechanisms for methylmercury poisoning

Methylmercury is an electrophilic toxicant present in the list of the ten most chemicals of major public health concern substances provided by the WHO. Its capacity of binding to biologically relevant thiols and selenols, disrupting...

Strong covalent Th-Th bond inside C80

An unprecedented thorium-thorium bond has been characterized inside the icosahedral Ih(7)-C80 carbon cage. The single-crystal X-ray diffraction of Th2@Ih(7)-C80 unambiguously determined that the two encapsulated Th atoms are separated by 3.816 Å, accurately reproduced by DFT...

Is Metallophilicity Really Attractive?

Metallophilicity (M-M’ closed-shell interaction) was discovered in the early 1970s, when close metal-metal contacts were observed extensively in d10-d10 (AuI-AuI, AgI-AgI, CuI-CuI, Pd0-Pd0, Pt0-Pt0) and d8-d8 (RhI-RhI, IrI-IrI, PtII-PtII, PdII-PdII) transition metal complexes. Metallophilicity is...

2D periodic DFT and hybrid DFT/DFTB – Q&A 18 September

Join the next in our series of demonstrations, tips & tricks bySCM experts. Friday 18 September Pier discusses valuable tips & tricks on running 2D periodic DFT calculations with BAND. He will discuss the relevant...

Unraveling the stability of ThO2 nanoclusters

In the field of nanotechnology, the ultimate goal is to produce nanostructures with specially tailored properties that contrast with those in the bulk. Actinide dioxide nanomaterials play an increasingly important role in the design of...

Photochemical water oxidation by uranyl nitrate

Uranyl coordination chemistry enables a wide range of chemical transformations which have been recently reviewed by Arnold et al. [Chem. Rev. 2019, 10595]. Especially the photochemical properties of uranyl complexes are promising.Among all the photo-assisted...

Spin-forbidden transitions of a conjugated polymer repeat unit

Explanation of TR-EPR experiments Time-resolved electron paramagnetic resonance (TR-EPR) is an important experimental probe of the dynamics of excited triplet states that are often involved in molecular and biomolecular photo-excited exciton transport processes. A surprising...

Excitons with a twist: 2D optoelectronics

A recent experimental and theoretical study uncovers the effect of twisting layers in van der Waals heterostructures. Exciton transport in heterobilayers of transition metal dichalcogenides (TMDCs, MXenes) is found to be modulated by the twist...

2Exciting: ITN on 2D optoelectronics

2Exciting is a new MSCA-ITN-ETN European Training Network on two-dimensional semiconductors and their optoelectronic properties – it has just been selected for funding by the EU. The consortium includes universities and small companies across 10...

Improved deep-blue thermally activated delayed fluorescence emitter: TMCz-BO

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...