1,221 datasets found

This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Non-perturbative self-consistent electron-phonon...

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,...

We investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved...

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to...

Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However,...

Transition metal oxides (e.g., cobalt oxides) often undergo a dynamic surface reconstruction under oxygen evolution reaction (OER) conditions to form the active state, which...

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...

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....