1,211 datasets found

We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding calculations based on an orbital space separation of the fragment and...

The multi-tier GW+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it...

This dataset supports a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. The...

This file contains all the data, as well as the code necessary to reproduce the exact diagonalization calculations in Phys. Rev. Lett. 133, 076502 (2024) in which the phenomenon...

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...

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...

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...