5 papers
Linker Functionalization and pH Tuning Enhance Solar-Driven Catalytic CO Reduction in MOF-5
Julia Santana-Andreo, Joshua Edzards, Surender Kumar +1
The wide band gap of metal-organic framework (MOF) 5 constrains its use in photocatalytic carbon dioxide (CO) reduction despite its high porosity and favorable mass-transport p…
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…
Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives
Joshua Edzards, Julia Santana Andreo, Holger-Dietrich Saßnick +1
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technologic…
Thermodynamic stability and vibrational properties of multi-alkali antimonides
Julia Santana-Andreo, Holger-Dietrich Saßnick, Caterina Cocchi
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the q…
High-throughput screening of the thermoelastic properties of ultra-high temperature ceramics
Pinku Nath, Jose J. Plata, Julia Santana +3
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high…