Highly accurate real-space electron densities with neural networks.

Variational ab initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows, in principle, straightforward extraction of any other observable of interest, besides the energy, but, in practice, this extraction is often technically difficult and computationally impractical. Here, we consider the electron density as a central observable in quantum chemistry and introduce a novel method to obtain accurate densities from real-space many-electron wave functions by representing the density with a neural network that captures known asymptotic properties and is trained from the wave function by score matching and noise-contrastive estimation.

Understanding the regulatory-procurement interface for medicines in Africa via publicly available information on standards, implementation, and enforcement in five countries.

Background: Substandard and falsified medicines in Africa are a major public health concern. Access to quality medical products in African countries is governed in large part by two major entities at the national level: the regulatory authority and the procurement agency. The importance of national regulators in ensuring quality medical products is well known.

Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates.

Metal halide borates are promising candidates for high-performance nonlinear optical (NLO) applications, yet the origins of their second harmonic generation (SHG) properties remain unclear. Using atom response theory combined with density functional theory calculations, this study investigates why halogen substitution leads to distinctly different SHG responses in halide monoborates (PbBOX) versus halide pentaborates (PbBOX). We find that the SHG origins vary between these two families due to differences in the strength of the Pb-X interactions.

Exploring Peripheral and Cardiac Immune Responses in a Pneumosepsis Mouse Model with Group A Streptococcus.

(Group A Streptococcus, GAS) is a human pathogen that causes local and systemic infections of the skin and mucous membranes. However, GAS is also found asymptomatically in the nasopharynx of infants. GAS infections, including pharyngitis and invasive pneumosepsis, pose significant public health concerns.

Tuning the Growth Pattern of Triangular Silver Nanoplates from Lateral to Vertical by Secondary Metal Addition.

We are presenting an easy synthetic access to the aqueous synthesis of truncated trigonal silver nanobipyramids with tunable width and height in a facile two step synthesis. We modified a synthesis that employs seed particles with twinning faults on which silver is deposited laterally along the twinning fault, leading to flat particles. The ratio of lateral and vertical growth is adjusted by the co-titration of further noble metal salts at nanomolar concentrations alongside the silver precursor.