40 citations · 85 across the 5 of their papers we have counts for
7 papers
Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat
Benjamin A. Helfrecht, Giovanni Pireddu, Rocio Semino +2
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of distinct siliceous networks can be generated by computer-aided…
A molecular perspective on induced charges on a metallic surface
Giovanni Pireddu, Laura Scalfi, Benjamin Rotenberg
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatic…
Scaling-up Simulations of Diffusion in Microporous Materials
Giovanni Pireddu, Federico G. Pazzona, Pierfranco Demontis +1
We introduce and demonstrate the coarse-graining of static and dynamical properties of host-guest systems constituted by methane in two different microporous materials. The referen…
A New Kind of Atlas of Zeolite Building Blocks
Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu +2
We have analysed structural motifs in the Deem database of hypothetical zeolites, to investigate whether the structural diversity found in this database can be well-represented by…
Spatial coarse-graining of methane adsorption in graphene materials
Giovanni Pireddu, Federico G. Pazzona, Alberto M. Pintus +2
We investigate the spatial coarse-graining of interactions in host-guest systems within the framework of the recently proposed Interacting Pair Approximation (IPA). Basically, the…
Molecular QCA embedding in microporous materials
Alberto M. Pintus, Andrea Gabrieli, Federico G. Pazzona +2
We propose a new environment for information encoding and transmission via a novel type of molecular Quantum Dot Cellular Automata (QCA) wire, composed of a single row of head-to-t…
Local free energy approximations for the coarse-graining of adsorption phenomena
Federico G. Pazzona, Giovanni Pireddu, Andrea Gabrieli +2
We investigate the coarse-graining of host-guest systems under the perspective of the local distribution of pore occupancies, along with the physical meaning and actual computabili…