2 papers
cond-mat.mtrl-sci2026
AIM2DAT: A Python-based Automated Ab Initio Material Modeling and Data Analysis Toolkit
Holger-Dietrich SaÃnick, Joshua Edzards, Timo Reents +1
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the…
cond-mat.mtrl-sci2025
Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives
Joshua Edzards, Julia Santana Andreo, Holger-Dietrich SaÃnick +1
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technologic…