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 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...
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...
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...
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...
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...
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...
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...
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, self-healing the polymers. To...
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...