71 citations · 306 across the 11 of their papers we have counts for
11 papers
A topology-tuned pressure valve across the isoreticular RHO zeolite family
Salvador R. G. Balestra, Antonio Rivas-Blanco, Said Hamad +1
The isoreticular index of the eight-member embedded RHO zeolite hierarchy operates as a phenomenological design knob that tunes the mechanical critical pressure of the framework va…
Inversion of the impedance response towards physical parameter extraction using interpretable machine learning
Mahmoud Nabil, Isel Grau-García, Ricardo Grau-Crespo +2
Interpreting the impedance response of perovskite solar cells (PSCs) is challenging due to the complex coupling of ionic and electronic motion. While drift-diffusion (DD) modelling…
Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning
Pablo Sánchez-Palencia, Said Hamad, Pablo Palacios +2
Ab initio prediction of the variation of properties in the configurational space of solid solutions is computationally very demanding. We present an approach to accelerate these pr…
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…
Controlling Thermal Expansion: a Metal Organic Frameworks Route
Salvador R. G. Balestra, Rocío Bueno-Pérez, Said Hamad +3
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here for the first time, for the u…
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…
Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis
Said Hamad, Norge C. Hernandez, Alex G. Aziz +3
Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecul…
Phase separation and surface segregation in ceria-zirconia solid solutions
Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad +1
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions…