1,478 datasets found

<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....

<p>IZ-DPscreen is a hybrid machine learning framework developed for the high-throughput screening of double perovskites. It employs a stacking regressor approach to...

<p>Van der Waals (vdW) interactions play a crucial role in the formation of various systems. Two-dimensional (2D) metals have attracted considerable attention due to their...

<p>Rutile Sn1−x Gex O2 alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use...

Spin Hall effect (SHE) in two-dimensional (2D) materials is promising to effectively manipulate spin angular momentum and identify topological properties. In this work, we...

<p>Topological constraints such as the Bernal-Fowler ice rules govern atomic arrangements in proton-disordered crystals. Machine learning force fields (MLFFs) provide a...

<div> <div> <div> <p>Predicting quasiparticle energies in materials requires expensive numerical evaluations of the electron self-energy. This limits...

<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>Hydrogen carriers that enable efficient transport and on-demand release of molecular hydrogen (H₂) are crucial for practical hydrogen-based...

<p>In the field of orthopedic biomechanics, synthetic bone surrogates are essential for evaluating surgical techniques, implant stability, and fracture risks due to their...

<p><span lang="EN-GB">Nanoscale twin boundaries (TBs) effectively restrict the free motion of dislocations by intersecting with other TBs to realize high...

<p>We establish a quantitative relation between the altermagnetic spin-splitting and different higher order multipoles of the charge and magnetization density around the...

<p>Interatomic potentials remain a critical bottleneck for accurate large-scale atomistic simulations. Machine-learning potentials provide a promising route to overcoming...

<p>This record contains the computational data associated with the manuscript “Distinct O₂ activation regimes and an activation–removal...

<p>This dataset contains the data (as well as the code required to generate the data) for the numerical experiments of our manuscript "Quantum Finite Temperature Lanczos...

<p>This repository accompanies the manuscript <em>“Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry...