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...
Managing temperatures is essential for the lifetime and performance of many materials and their devices. Two main applications include electronic devices and spacecraft. Covalent organic frameworks (COFs) are crystalline porous polymers, with tunable properties such...
CO2 capture from power plants is regarded as an effective midterm solution to reduce anthropogenic greenhouse gas emissions. In the case of an integrated gasification combined cycle (IGCC) power plant with precombustion CO2 capture, the...
In computational mass spectrometry, one often tackles the problem of correlating a mass spectrometry signal to a viable and chemically sound structure. Although such problems are commonly solved in organic chemistry, sometimes even with simple...