1,156 datasets found

Hydrogen boride (HB) sheet is a newly developed two-dimensional boron-based nanosheet. To explore its potential in electronic and catalytic applications, it's crucial to assess...

The dataset contains records of Charpy V-notch impact tests of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on Charpy...

Reproducibility in running scientific simulations on high-performance computing (HPC) environments is a persistent challenge due to variations in software and hardware stacks....

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

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

The dataset provides records of tensile properties of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on mechanical...

Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art...

Here, we develop a self-assembly technique to synthesize 1-nm-thick rutile-structured high-entropy oxides (RuIrFeCoCrO₂) from naked metal ions assembly and oxidation at...

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

Spin Hall effect (SHE) in two-dimensional (2D) materials is promising to effectively manipulate spin angular momentum and identify topological properties. In this work, we...

The dataset provides records of tensile properties of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on mechanical...

Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs,...

Deuterium boride (DB) nanosheets were synthesized through ion exchange, and their Fourier-transform infrared absorption spectra showed isotope effects with a shift in the B-H...

Electronic band structures is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to...

Here we present an on-demand strategy for electrolytes design to surpass 99.9% Coulombic efficiency (CE) in zinc metal anode. This strategy synergizes various effects by...

Tandem solar cells are highly promising photovoltaic device that can potentially beat the maximum power conversion efficiency achieved so far in a single junction silicon solar...

Osmium complexes with osmium in different oxidation states (II, III, IV, VI) have been reported to exhibit antiproliferative activity in cancer cell lines. Herein, we...

The process of catalytically oxidizing carbon monoxide (CO) remains a critical issue across various industrial sectors. However, it continues to be a challenge to achieve...

This dataset contains the optimized structures of hole polarons in anatase and rutile TiO₂, calculated using the DFT+U and PBE0(α) functionals, with parameters tuned to satisfy...

Our study reveals how Gd adatoms and dimers on a superconducting Nb(110) surface induce Yu-Shiba-Rusinov (YSR) states, offering valuable insights into magnetic interactions of...