Eduardo

Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, an...

Comment on our new article in arxiv.org/abs/2602.12031

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk mat

Yes, well - FHI-aims works. AFAIK our periodic hybrid DFT can reach systems that I haven't seen anywhere else pubs.aip.org/aip/jcp/arti... ... and in addition to much development (as always) we spent a lot of time on tutorials, webinars, etc. recently.

My confidence in static models of hybrid #perovskites has decayed over time. Eduardo Menéndez-Proupin & team used our trajectories from machine learning force fields to perform some very nice dynamic H bonding analysis. #OpenAccess in #JPCC! #CompChem #ChemSky pubs.acs.org/doi/10.1021/...

Afortunados corriendo por Triana con sus meniscos intactos.

Not that far from the concept of crystalline liquids I heard about.