5 papers
Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks
Victor Posligua, Dimpy Pandya, Alex Aziz +4
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer…
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…
The symmetry-adapted configurational ensemble approach to the computer simulation of site-disordered solids
Ricardo Grau-Crespo, Said Hamad
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples a…