1,207 datasets found

A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials...

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model...

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional...

We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles...

Interfacial processes involving metal (oxyhydr)oxide phases are important for the mobility and bioavailability of nutrients and contaminants in soils, sediments, and water....

We survey the different definitions of chirality and the methods that have been devised to compute chirality metrics, with emphasis on the methods that became prevalent in...

Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in...

In this study, we benchmarked various interatomic potentials and force fields in comparison to an ab initio dataset for bulk amorphous alumina. We investigated a comprehensive...

Metal-organic frameworks (MOF) and covalent organic frameworks (COFs) are promising nanocarriers for targeted drug delivery. For their uptake and release, non-covalent...

Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides...

Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in...

Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or...

Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or...

This dataset contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO to study surface binding energies (SBE) and the formation...

We investigate popular resampling methods for estimating the uncertainty of statistical models, such as subsampling, bootstrap and the jackknife, and their performance in...

The recent development of ultra-fast MAS (>100 kHz) provides new opportunities for structural characterization in solids. Here we use NMR crystallography to validate the...

The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology....

Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics....

The discovery of chiral helical magnetism (CHM) in Cr1/3NbS2 and the stabilization of a chiral soliton lattice (CSL) has attracted considerable interest in view of their...

Among the family of topological superconductors derived from Bi2Se3, Cux(PbSe)5(Bi2Se3)6 is unique in its surface termination of a single quintuple layer (QL) of the topological...