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.

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...

photochemical water splitting uranyl

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...

DSSC bridge smart windows

Designing new dyes for smart solar windows

A new dye-sensitized solar cell (DSSC) is reported, using donor-bridge-acceptor dyes with a ‘smart’ photochromic diphenyl-naphthopyran bridge. This bridge unit converts under radiation switching from a transparent to a colored state, while it thermally reverts...

spin-forbidden transitions

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...

In Situ Switching of Quantum Interference in Molecular Tunneling Junctions

Conventional electronics are made up of bulk materials where the components of the system are carved out from bulk (top-down). Molecular electronics takes a different approach where electronic systems are built up atom by atom...