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.

MOFs with xTB

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

High throughput computational screening of Metal Organic Frameworks (MOFs) has typically relied on either general force fields that lack accurate non-bonded interactions making adsorption studies impossible, or element-specific force fields that make wide-ranging predictive studies...

stress-bio-polymers

Understanding biological matrix composites using ReaxFF Simulations

Sustainable composite materials are becoming more sought after and especially the development of novel degradable biocomposites from biological matter is a promising pathway to answering the increasing global demand for sustainable materials. Roumeli et al....

adsorption sites methane

Density Functional Theory Study on the Catalytic Dehydrogenation of Methane on MoO3 (010) Surface

With the fluctuations in oil and gas prices, and the consequences of the COVID-19 outbreak, there is an even stronger increasing interest in transforming natural gas into value-added chemicals that have higher economical and strategic...

The BCL Method for Dye-Sensitized Solar Cell: Basis and Applications

The BCL method is a theoretical framework to understand and predict dyes and their efficiency in solar cells. The method is comprehensively presented in a recent paper. It is based on a system of equations...

NMR benchmark

Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts

Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical methods for elucidating chemical structures. Nevertheless, for some nuclei the range of possible chemical shifts is huge and corresponding NMR measurements are often...

fast qsGW for accurate IP, EA and band gaps

Fast and accurate ionization potentials and electron affinities with qsGW

In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...

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...