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.

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...

SiC as anode material for sodium ion batteries – a DFT study

Rechargeable sodium-ion batteries (NIB) are similar in function to the widely used lithium-ion batteries (LIB), however, NIBs are comparatively cheaper, safer and use the more abundant Na+ as charge carrier. Battery performance strongly depends on...

Exciton transport 2D semiconductors

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...

Solid electrolyte interface formation in lithium-ion batteries with ReaxFF

Lithium-ion batteries (LIBs) are widely used in most portable chargeable electronics, such as laptops and cell phones, but also in electric vehicles. An essential part of LIBs is the solid electrolyte interface (SEI) which is...

charge mobility OFET thio

Ambipolar Organic Field-Effect Transistors – Thienoisoindigo Derivatives

A series of substituted, unsymmetrical thienoisoindigo (TIIG) analogues were prepared, crystallized, and tested in thin-film transistors. TIIG and six modifications have been studied experimentally and computationally. The different intermolecular interactions lead to different stacking motifs,...