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.
Excited states play a vital role in photochemical mechanisms, and therefore, understanding these states directly influences the ability to find new highly luminescent materials, photocatalysts, fluorescent probes, photovoltaic devices, and more. Unfortunately, modelling excited state...
Calculated electric field gradients (EFGs) are instrumental in the interpretation of experimentally determined nuclear quadrupole interactions (NQIs), in terms of electronic and molecular structure. Obtaining accurate calculated EFGs is therefore central for studying the structure...
To deliver genes into cells for therapeutic and experimental purposes, several methods were used, including plasmid transfection and viral vectors. Researchers are looking for better new approaches due to the limited efficacy and questionable safety...
Nitric oxide (NO(g)) plays a ubiquitous role as a signaling molecule and strengthens the mammalian host defense response by effecting oxidative destruction of harmful pathogen biomolecules (i.e., by oxidation and/or nitration). Toxic overproduction of NO(g) and reactive NOx products such as...
In a recent study published in the journal Nature, Dr. Prashant Kumar, in the group of Prof. Kotov at the University of Michigan (USA), reports on bowtie nanostructured microparticles with a chemical structure displaying chirality...
Inorganic complexes made of actinide elements are attracting interest, both from experimental and theoretical sides, due to their many potential applications in catalysis, magnetic cooling materials, and notably as high spin molecules, which could behave...
In the present era, the contamination of air due to the presence of substances in the atmosphere represents a global issue. According to the World Health Organization (WHO), millions of people die every year because almost half...
Relativistic effects play important roles in the properties of superheavy element dimers. Because no experiment has been performed so far on a system with more than one superheavy atom simultaneously, computational studies are presently the...
Graphitic electrode materials are central to Li-ion battery technology because of their high electron conductivity, high surface area for Li intercalation, and thermal and chemical stability. Li-intercalated graphite has large specific capacity that can be...
Halide perovskites are promising materials for optoelectronic applications in solar cell devices due to their excellent optoelectronic performance. However, they suffer from several dynamical degradation problems, which are difficult to characterize. Atomistic simulations can provide...