Publications & Research Highlights

The Amsterdam Modeling Suite played an important role in this sample of highlights from the recent chemistry and physics literature. Information and illustrations were checked with or obtained from the authors.

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...

POM electron sponge

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...

POM simulator

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...

Birnessite intercalation ReaxFF

Capacitive mechanism of birnessite uncovered by experiments and simulations

The adsorption and intercalation of ions from the electrolyte into the interlayers of the electrode material is a key process in electrochemical energy storage. It is described by two adsorption extremes: 1) adsorption involving mainly...

electrontatic potential fluorenol derivative

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...

Insights into the instabilities of halide perovskite with ReaxFF

Halide perovskites have attracted enormous attention over the recent years. The combination of their high conversion efficiencies, low production costs, and ease of fabrication make them ideal candidates for use in solar cell technology. Despite...

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...

Reparametrization of COSMO-RS for (polymer) ionic liquids

COSMO-based model for gas solubility in polymer ionic liquids (2021 paper) Gas solubility in polymers plays an important role in processing advanced polymer materials. An important and relatively unexplored class of polymers is polymer ionic...

EDA MOs Ag-Ag Au-Au

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...