Collective dynamics of Ca atoms encapsulated in C endohedral fullerenes.

Endohedral C fullerenes with up to four encapsulated Ca atoms were investigated by molecular dynamics simulations (AIMD). The relatively long runs allow us to describe the correlated movement of the Ca atoms inside the fullerene cage. For the systems with one or two Ca atoms a relatively unimpeded rotation was conjectured by earlier nuclear magnetic resonance experiments and supported by previous calculations used to sample the potential energy landscape.

Tuning phosphorene and MoS 2D materials for detecting volatile organic compounds associated with respiratory diseases.

Efficient identification of volatile organic compounds (VOCs) is essential for the rapid diagnostication of respiratory diseases. By detecting specific biomarkers associated with different pathologies one may distinguish between tuberculosis, nosocomial pneumonia, , influenza and SARS-CoV-2 virus infections. Phosphorene and MoS are potential candidates from the class of 2D graphene-like materials, which can be used as active layers for sensing elements.

Lead-Free Perovskite Thin Films with Tailored Pockels-Kerr Effects for Photonics.

Pockels and Kerr effects are linear and nonlinear electro-optical effects, respectively, used in many applications. The modulation of the refractive index is employed in different photonic circuits. However, the greatest challenge is in photonic elements for quantum computing at room temperature.