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.

High-throughput exploration of activity and stability for identifying photoelectrochemical water splitting materials.

The experimental high-throughput (HT) exploration for a suitable solar water splitting photoanode has greatly relied on photoactivity as the sole descriptor to identify a promising region within the searched composition space. Although activity is essential, it is not sufficient for describing the overall performance and excludes other pertinent criteria for photoelectrochemical (PEC) water splitting. Photostability in the form of (photo)electrocatalyst dissolution must be tracked to illustrate the intricate relation between activity and stability for multinary photoelectrocatalysts.

Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models.

The equation-of-motion coupled-cluster method for excited states with the singles-and-doubles model (CCSD) has been implemented for ansatz 2 of the explicitly correlated CCSD(R12) and CCSD(F12) methods as part of the program package Dalton. In this model, an orthonormal complementary auxiliary basis set is used for the resolution-of-identity approximation in order to calculate the three-electron integrals needed for CCSD(R12) and CCSD(F12). The additional CCSD(R12) or CCSD(F12) terms introduced within ansatz 2, which are not present in ansatz 1, are derived and discussed with regard to the extra costs needed for their computation.