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.

ReaxFF-GCMC

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl2

Modeling the sorption of gas molecules in densely packed bulk material can be a challenging task with standard molecular modeling methods like Molecular Dynamics (MD) or Monte Carlo (MC). This is especially true when the...

Screening Dyes for photoelectrochemistry

Automated redox potentials assessment of dyes for photelectrochemical cells

Dye-sensitized photoelectrochemical cells (DS-PEC) are promising systems for sustainable fuel production. A great advantage for their design is the modularity of these systems. In particular, it is of interest to tune the dye’s optical and...

Ni-Cr lattice ReaxFF

Thermal and mechanical properties of Ni-Cr alloys with ReaxFF

Understanding the temperature-dependent mechanical strength and physical properties such as elastic constants and the thermal response is essential for the applications of metallic alloys. While ReaxFF force fields for transition metals have been successfully applied...

Understanding halide perovskite solution chemistry

Solution synthesis is one of the most commonly employed method to prepare metal-halide perovskites for optoelectronic applications. A controlled perovskite growth from solution is crucial to obtain high quality materials and requires a deep understanding...

Healable composites

Reversing fatigue in carbon-fiber reinforced vitrimer composites

To address the irreversibility of fatigue in polymer composites, a recent study showed that vitrimeric polymers can be used to reverse the fatigue damage through topological rearrangement of the marcomolecular network. To study the initial...

Quenching nanocrystals

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...

Halide perovskites: efficient & accurate DFTB simulations

The fundamental understanding of the material properties of metal halide perovskites is critical to improving the stability and efficiency of future solar cells devices. Computational simulations have been proven to be a valuable tool to...

PHIP-X NMR enhancement

Strong NMR enhancement: PHIP-X

NMR signals are often too weak for many chemical and biomedical applications such as reaction monitoring or the real time investigation of metabolism in-vivo. A new method has been developed to enhance NMR signals: parahydrogen-induced...

15NMR-shielding-UN

Exceptional Uranium-Nitride Triple Bond Covalency confirmed with NMR

The Liddle group continues to deeply probe the unusual nature of the actinide-main group bonds through combined experimental and computational studies. We previously highlighted the first U-N triple bonds along with a number of other...

emission gold nanoparticles

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,...