1,198 datasets found

This study proposes an eco-friendly approach to zeolite agglomeration for petroleum sorbents. The novelty lies in integrating agglomeration and deagglomeration within a single...

This database contains the neural network potential (NNP) model and training data for aqueous ZnCl₂ solutions from 1 m to 30 m. The NNP model can be used to compute total...

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...

Metal-organic frameworks (MOFs) as electrocatalysts for the alkaline oxygen evolution reaction (OER) show promising catalytic activity by offering great variability and high...

We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally...

Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural...

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...

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...

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...

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...

Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches,...

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...