172 datasets found

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...

We analyze the effects on the structural and electronic properties of vanadium dioxide (VO₂) of adding an empirical inter-atomic potential within the density-functional theory+V...

Nitrate is a significant contaminant in Polar snow. Its photolysis in environmental sunlight generates reactive nitrogen, which impacts the oxidative capacity of the atmosphere,...

<p>The direct conversion of methane-to-methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of...

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique...

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique...

Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when...

The recently discovered layered kagome metals AV₃Sb₅ (A=K, Rb, Cs) exhibit diverse correlated phenomena, which are intertwined with a topological electronic structure with...

We study the dynamics of photoinduced charge carriers in semirealistic models of LaVO3 and YTiO3 polar heterostructures. It is shown that two types of impact ionization...

In order to identify novel substrate materials, we developed a high-throughput bond breaking algorithm. This algorithm takes a three-dimensional crystal as input, systematically...

We present a large dataset of adsorption of H, C, N, O and S onto more than 2,000 metallic and bimetallic alloy surfaces, consisting of approximately 90,000 DFT calculations...

Using first-principles techniques, we study the structural, magnetic, and electronic properties of (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices of varying thickness...

Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new...

<p>Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new...