4 papers
Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites
Salvador Rodriguez-Gomez Balestra, Jose Manuel Vicent-Luna, Sofia Calero +2
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellen…
The Si-Ge substitutional series in the chiral STW Zeolite Structure Type
Reus Tiago Rigo, Salvador Rodríguez-Gómez Balestra, Said Hamad +4
The whole compositional range (Ge = Ge/(Ge+Si)= 0 to 1) of zeolite STW has been synthesized and studied by a comprehensive combined experimental--theoretical approach. The yiel…
Atomic charges for modeling metal-organic frameworks: Why and how
Said Hamad, Salvador R. G. Balestra, Rocio Bueno-Perez +2
Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly th…
Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO
Salvador Rodríguez-Gómez Balestra, Said Hamad, A. Rabdel Ruiz-Salvador +4
Molecular valves are becoming popular for potential biomedical applications. However, little is known concerning their performance in energy and environmental areas. Zeolite RHO sh…