Highlights with ‘ADF’

Fast Intrinsic Emission Quenching in Cs4PbBr6 Nanocrystals

Cs4PbBr6  belongs to the family of 0D metal halides, with separated and isolated [PbBr6]4- octahedra. These systems, in both nanocrystal and bulk forms, have been reported as being either non-emissive or green-emissive at room temperature...

Optical and photoluminescence properties of gold and silver nanoclusters

Silver and gold nanoclusters (NCs) have proven to be efficient and stable, with optical and emissive properties that can be tuned by changing the cluster’s geometric and electronic parameters. Due to the dependence of size,...

Low-order scaling and accurate GW calculations with ADF

The GW method has become an increasingly popular method to calculate charged excitations in molecules. However, achieving consensus between different GW codes is challenging since GW calculations are very sensitive with respect to many technical...

Transformable Polyoxometalates, Sustainable Nanoelectronics

Molecular metal oxides, or more notably polyoxometalates (POMs) are being researched for over a century. Their structure benefits from very high stability, whose inherent connectivity relies predominantly on metal-oxygen bonds. Theoretical insights into the bonding...

Aqueous speciation of polyoxometalates

Polyoxometalates self-assembly in aqueous solution is still a subject under study. This is due to the high complexity that involves describing all the chemical equilibria. Experimental techniques investigated this matter with great successes yet more...

New organic electrolytes for aqueous redox flow batteries by molecular design

In a recent Science paper, PNNL researchers show that by judiciously designing fluorenone derivatives, the reoxidation of the reduced fluorenol can be achieved reversibly in an aqueous redox flow battery. The combined experimental and computational...

AMS2021: automatic reaction pathways, new excited state functionality

The SCM team is happy to announce the 2021.1 release of the Amsterdam Modeling Suite. This release features new potential energy surface exploration tools to automatically locate minima, transition states, and binding sites with all...

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...