1,217 datasets found

In the pursuit of selective conversion of methane directly to methanol in the liquid phase, a common challenge is the concurrent formation of undesirable liquid oxygenates or...

In this work, we present a comprehensive dataset designed to facilitate the prediction of metal fatigue life using deep learning techniques. The dataset includes detailed...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of...

The uploaded data of this record are associated with an unpublished work and are not intended to be published.

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are...

Tin-lead halide perovskites with a bandgap near 1.2 electron-volt hold great promise for thin-film photovoltaics. However, the film quality of solution-processed Sn-Pb...

The catalytic oxidation of HCl by molecular oxygen (Deacon process) over ceria allows the recovery of molecular chlorine from omnipresent HCl waste produced in various...

Efficient O₂ reduction to H₂O₂, vital for energy conversion and environmental cleanup, relies on precise control of heterogeneous catalysts interacting with reaction species....

The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations based on DFT...

Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform...

Combining the excellent thermal and electrical properties of Cu with the high abrasion resistance and thermal stability of W, Cu-W nanoparticle-reinforced metal matrix...

Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform...

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes....

We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso. In...

Singlet fission has shown potential for boosting the power conversion efficiency of solar cells, but the scarcity of suitable molecular materials hinders its implementation. We...

This record was removed upon request from the authors who had identified errors in it.

This record was removed upon request from the authors who had identified errors in it.

The functionality of atomic quantum emitters is intrinsically linked to their host lattice coordination. Structural distortions that spontaneously break the lattice symmetry...

Predicting the ground state spin of transition metal complexes is a challenging task. Previous attempts have been focused on specific regions of chemical space, whereas a more...

The development of unified regenerative fuel cells (URFC) necessitates an active and stable bifunctional oxygen electrocatalyst. The unique challenge of possessing high activity...