Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential.

The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical properties at the molecular scale remains still limited. In this study, we developed an efficient Behler-Parrinello neural network potential (NNP) for the magnetite/water system, paying particular attention to the accurate generation of reference data with density functional theory.

Atomic-Scale View at the Segregation of Alkali Metals toward the KTaO(001) Perovskite Surface.

Perovskites exhibit outstanding performance in applications such as photocatalysis, electrochemistry, or photovoltaics, yet their practical use is hindered by the instability of these materials under operating conditions, specifically caused by the segregation of alkali cations toward the surface. The problem arises from the bulk strain related to different cation sizes, as well as the inherent electrostatic instability of perovskite surfaces. Here, we focus on atomistic details of the surface-driven process of interlayer switching of alkali atoms at the inorganic perovskite surface.

Real-space investigation of polarons in hematite FeO.

In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behavior. The resulting polarons play a central role in many materials properties including electrical transport, interaction with light, surface reactivity, and magnetoresistance, and polarons are typically investigated indirectly through these macroscopic characteristics. Here, noncontact atomic force microscopy (nc-AFM) is used to directly image polarons in FeO at the single quasiparticle limit.

Unlocking Success in Counseling: How Personality Traits Moderates Its Effectiveness.

Psychological distress is widespread among university students, with depression being notably more prevalent compared to the general population. University counseling services are crucial for addressing these mental health challenges, and numerous studies have demonstrated their effectiveness in reducing psychological distress and improving overall well-being. However, there is limited research on what factors predict the success of university counseling.

Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite "R-Cut" Surface.

Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in catalysis or mineralogy. The complexity of the partially dissociated structures often makes it difficult to probe them quantitatively.