2 papers
cond-mat.mtrl-sci2026
A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
Julia Santana-Andreo, Caterina Cocchi
Assessing the dynamical stability of computationally predicted metal--organic frameworks (MOFs) is essential to distinguish synthetically feasible structures from dynamically unsta…
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…