Showing 1–14 of 14 results
/ Date/ Name
May 22, 2017Exceeding the Shockley-Queisser limit within the detailed balance frameworkMay 19, 2016First-principles analysis of the efficiency of photovoltaic layers for CuAu-like chalcogenides and siliconJun 24, 2025Massive Atomic Diversity: a compact universal dataset for atomistic machine learningMay 11, 2021Common workflows for computing material properties using different quantum enginesMar 3, 2025First-principles Hubbard parameters with automated and reproducible workflowsJul 27, 2023The rule of four: anomalous stoichiometries of inorganic compoundsApr 4, 2025Accurate and efficient protocols for high-throughput first-principles materials simulationsMay 26, 2023How to verify the precision of density-functional-theory implementations via reproducible and universal workflowsMay 26, 2025A Python workflow definition for computational materials designMar 15, 2019Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning MethodsMar 13, 2025Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compoundsJul 25, 2025Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO appJan 5, 2026Score-based diffusion models for accurate crystal-structure inpainting and reconstruction of hydrogen positionsAug 26, 2025MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics