Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.

Strong magnetization and anisotropy of MnGethin films on Ge(001).

We report on the growth of MnGethin films on Ge(001) substrates following two methods: solid phase epitaxy (SPE) and reactive deposition epitaxy (RDE). We have varied the thickness of the films, in order to study the magnetization and anisotropy evolution. A strongly enhanced magnetization of 1580 kA m, compared to 1200 ± 150 kA mfor films grown on Ge(111), has been measured on ultrathin films of 5 nm grown by RDE.

Theoretical Characterization by Density Functional Theory (DFT) of Delphinidin 3--Sambubioside and Its Esters Obtained by Chemical Lipophilization.

Anthocyanins are water-soluble phenolic pigments. However, their poor solubility in lipidic media limits their use. This hurdle can be overcome with the lipophilization of anthocyanins, which consists of adding an aliphatic chain to a hydrophilic compound, in order to increase its solubility in lipids.

Long- and Short-Range Structure of Ferrimagnetic Iron-Chromium Maghemites.

Maghemite-like materials containing Fe(3+) and Cr(3+) in comparable amounts have been prepared by solution-combustion synthesis. The conditions of synthesis and the magnetic properties are described. These materials are ferrimagnetic and are much more stable than pure iron maghemite since their maghemite-hematite transformation takes place at about ∼ 700 °C instead of ∼ 300 °C, as usually reported.

Predicting the Coupling Properties of Axially-Textured Materials.

A description of methods and computer programs for the prediction of "coupling properties" in axially-textured polycrystals is presented. Starting data are the single-crystal properties, texture and stereography. The validity and proper protocols for applying the Voigt, Reuss and Hill approximations to estimate coupling properties effective values is analyzed.