1,512 datasets found

<p><span lang="EN-GB">Isolated dual-atom sites constitute a promising yet largely unexplored strategy for directing reaction intermediates in CO₂ hydrogenation...

<p>Magnesium oxide is a paradigmatic ionic oxide, yet its experimentally observed chemical activity remains difficult to reconcile with its wide band gap and non-reducible...

<p>Heterogeneous catalytic pathways for clean energy conversion involve thousands of elementary steps, but most models involve only a few dozen reactions. We combine...

<p>We perform a first-principles high-throughput screening of the mechanical properties of phonon-mediated superconductors derived from the recent experimentally...

<p>Chromium oxide (Cr2O3) is widely considered a p-type transparent conducting oxide despite ongoing debate regarding its intrinsic transport character. Here, we resolve...

<p>The Density-Functional Toolkit (DFTK) is a recent plane-wave density-functional theory (DFT) code, written with a flexible architecture and in a high-level language to...

<p><span dir="ltr">Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling appli</span><span dir="ltr">cations in...

<p>This dataset supports a spin-polarized density functional theory study examining whether O₂-activation-favorable active-site environments at Fe- and Co-substituted...

<p>We investigate the Uhlenbeck--Ford (UF) model as a reference system for free-energy calculations in two-dimensional (2D) fluids. The 2D virial coefficients are computed...

<p>Ceria-based inverse catalysts derive their functionality from Ce3+ oxygen vacancy chemistry, yet strategies to deliberately control vacancy formation and distribution...

<p>The requirement of generating predictions that exactly fulfill the fundamental symmetry of the corresponding physical quantities has profoundly shaped the development...

<p>Accurately parameterizing the screened Coulomb interaction U is essential for predictive density-functional theory extensions, such as DFT+U and DFT plus dynamical...

<p>This project contains data and software used for the publication. Code is provided which was used to analyze the magnetic structure and spin excitations in the material...

<p>The dataset provides crystallographic information (CIF) files for 27 dynamically stable two-dimensional silicon–metal borophene monolayers (Manuscript ID:...

<p>This archive contains the data supporting the manuscript of the same title. The calculations are for bulk antiferromagnetic (type-II) NiO in a four-atom rhombohedral...

<p>X-ray Photoelectron Spectroscopy (XPS) is a powerful technique to probe chemical states and interfacial processes in battery materials, but a quantitative...

<p>Generative artificial-intelligence (AI) models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling...

<p>This dataset supports the theoretical investigation reported in the manuscript "Exceptionally high carrier mobility in hexagonal diamond". Based on first-principles...

<p>We introduce P3MaZe, a real-space particle–mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle...

<p>The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations....