71 citations · 358 across the 9 of their papers we have counts for
9 papers
Equivariant Parameter Sharing for Porous Crystalline Materials
Marko Petković, Pablo Romero-Marimon, Vlado Menkovski +1
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulatio…
On the use of Water and Methanol with Zeolites for Heat Transfer
Rafael M. Madero-Castro, Azahara Luna-Triguero, Andrzej Sławek +2
Reducing carbon dioxide emissions has become a must in society, being crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies ar…
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI
Mike Pols, Tobias Hilpert, Ivo Filot +3
The commercialization of perovskite solar cells is hindered by the poor long-term stability of the metal halide perovskite (MHP) light absorbing layer. Solution processing, the com…
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…
Effect of lattice shrinking on the migration of water within zeolite LTA
Julio E. Perez-Carbajo, Salvador R. G. Balestra, Sofia Calero +1
Water adsorption within zeolites of the Linde Type A (LTA) structure plays an important role in processes of water removal from solvents. For this purpose, knowing in which adsorpt…
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…