71 citations · 350 across the 9 of their papers we have counts for
9 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…
Computer Simulation of the Early Stages of Self-Assembly and Thermal Decomposition of ZIF-8
Salvador R. G. Balestra, Rocio Semino
We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-…
Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles
Juan Antonio Seijas-Bellido, Bipasa Samanta, Karen Valadez-Villalobos +8
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In th…
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…