1,207 datasets found

Comprehending the structure and dynamics of water is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While...

Nonfused ring electron acceptors (NFREAs) are interesting n-type near infrared (NIR) photoactive semiconductors with strong molecular absorption and easy synthetic route....

Augmented plane wave methods enable an efficient description of atom-centered or localized features of the electronic density, circumventing high energy cutoffs and thus...

Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical...

Photocatalytic conversion of CO₂ into fuel feed stocks is a promising method for sustainable fuel production. A highly attractive class of materials,...

Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of...

Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically...

We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state...

Multi-band effects in superconducting heterostructures provide a rich playground for unconventional physics. We combine two complementary approaches based on density-functional...

The CO₂ hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO₂-neutral economy. Previous research identified isolated Cu⁺...

The presence of defects, such as copper and oxygen vacancies, in cuprous oxide films determines their characteristic carrier conductivity and consequently their application as...

The presence of defects, such as copper and oxygen vacancies, in cuprous oxide films determines their characteristic carrier conductivity and consequently their application as...

The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on...

Spin Hall effect (SHE) plays a critical role in spintronics since it can convert charge current to spin current. Using state-of-the-art ab initio calculations including...

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures...

An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been...

An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been...

Unlocking the potential of topological order within many-body spin systems has long been a central pursuit in the realm of quantum materials. Despite extensive efforts, the...

Two-dimensional (2D) materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for...

Calcium carbonate (CaCO₃) plays a crucial role in the global carbon cycle, and its phase diagram is of significant scientific interest. We used molecular dynamics to investigate...