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Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
The main goal of the FAMU experiment is the measurement of the hyperfine splitting (hfs) in the 1S state of muonic hydrogen $\Delta E_{hfs}(\mu^-p)1S$. The physical process behind this experiment is the following: $\mu p$ are formed in a…
Dielectrics featuring a high relative permittivity, i.e., high-k dielectrics, have become the standard insulators in gate architectures, enhancing the electrical performance of both room temperature and cryogenic electronics. This study…
The fate of organic pollutants in the environment is influenced by several factors including the type and strength of their interactions with soil components especially SOM. However, a molecular level answer to the question How organic…
A drop impacting on a solid surface deforms before the liquid makes contact with the surface. We directly measure the time evolution of the air layer profile under the droplet using high-speed color interferometry, obtaining the air layer…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
The oxidation kinetics of hematite {\alpha}-Fe$_2$O$_3$(0001) surfaces are vital for its applications in catalysis, environmental remediation, and industrial processes. Despite prior studies, the roles of temperature, oxygen partial…
The synthesis and texturization processes of fluorinated surfaces by means of atmospheric plasma are investigated and presented through an integrated study of both the plasma phase and the resulting material surface. Three methods enhancing…
The formation of fibrillar aggregates seems to be a common characteristic of polypeptide chains, although the observation of these aggregates may depend on appropriate experimental conditions. Partially folded intermediates seem to have an…
Many technologies based on cells containing alkali-metal atomic vapor benefit from the use of anti-relaxation surface coatings in order to preserve atomic spin polarization. In particular, paraffin has been used for this purpose for several…
The primary scientific objective of this Habitable Worlds Observatory (HWO) Science Case Development Document (SCDD) is to measure planetary rotation rates of transiting exoplanets to determine the structure, composition, circulation, and…
A computation of the cuprate phase diagram is presented. Adiabatic deformability back to the density function band structure is assumed. Symmetry constraints lead to a fermi liquid theory with 5 interaction parameters. Two of these are…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…
Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…
Moisture in the form of humidity has a significant impact on the operation of photovoltaic (PV) cells and panels. Moisture is often diffuse through the encapsulant film (Ethylene Vynil Acetate (EVA), PVB, PVF, PMMA) or the breathable…
Hematite ($\alpha$-Fe$_2$O$_3$) is a promising candidate as photoanode materials for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…