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.

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...

efficient solvent screening with COSMO-RS for biomass conversion

In Silico Solvent Selection for Lignocellulosic Biomass Conversion

Renewable lignocellulosic biomass-derived platform chemicals, such as furfural and 5-hydroxymethylfurfural (HMF), offer promising pathways to tomorrow’s polymers, fine chemicals, and pharmaceuticals. High HMF yield from fructose dehydration in the aqueous phase is severely curtailed by...

MD-DFTB snapshot dye on TiO2

Photoinduced Electron Injection in a Fully Solvated Dye-Sensitized TiO2 Photoanode

Dye-Sensitized Solar Cells (DSSCs) and Dye-Sensitized Photoelectrochemical Cells (DSPECs) have attracted much interest in recent years for solar energy conversion. To fulfil the potential of these devices, their chemical stability and efficiency should be understood...

COSMO-RS + AI helps solve arson cases

Solving arson cases with AI and thermodynamics (COSMO-RS)

In arson cases, evidence such as DNA or fingerprints is often destroyed. One of the most important evidence modalities left is relating fire accelerants to a suspect. When gasoline is used as accelerant, the aim...

C1S-NEXAFS

XPS and NEXAFS study of an ambipolar phosphorescent host material for OLEDs

The single channel DFT-KS approach with Transition Potential (TP) scheme1  (DFT-TP) is able to describe the K-shell NEXAFS spectra of light atoms by including most of the relaxation effects upon the core−hole formation. It provides a single set...

ThO2 nanoparticles

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...

biopolymer degradation

Accelerated ReaxFF simulations of biodegradation of polymers

Biodegradable polymers with elastic properties have gained tremendous attention in the field of tissue engineering. Polyesters are prevalent biomaterials used for fabricating scaffolds for bone tissues. Recently, the reactivity of hexanediol-co-citric acid was studied using...