58 citations · 130 across the 9 of their papers we have counts for
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XANES absorption spectra of penta-graphene and penta-SiC2 with different terminations: a computational study
Andrea Pedrielli, Tommaso Morresi, Simone Taioli
In recent research, penta-graphene and penta-SiC2 have emerged as innovative 2D materials consisting exclusively of pentagons. However, there is still a significant gap in the theo…
In search of the ground state crystal structure of TaO from ab-initio and Monte Carlo simulations
Andrea Pedrielli, Nicola Maria Pugno, Maurizio Dapor +1
Tantalum oxides (TaO) are characterised by attractive physical and chemical properties, such as high dielectric constants and anti-reflection behaviour. Recently, TaO$_…
Understanding Anharmonic Effects on Hydrogen Desorption Characteristics of MgH Nanoclusters by ab initio trained Deep Neural Network
Andrea Pedrielli, Paolo E. Trevisanutto, Lorenzo Monacelli +3
Magnesium hydride (MgH) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications.…
Electronic excitation spectra of cerium oxides: from ab initio dielectric response functions to Monte Carlo charge transport simulations
Andrea Pedrielli, Pablo de Vera, Paolo E. Trevisanutto +5
Nanomaterials made of the cerium oxides CeO and CeO have a broad range of applications, from catalysts in automotive, industrial or energy operations to promising mater…
Structural, Electronic and Mechanical properties of all-sp graphene allotropes: the specific strength of tilene parent is higher than that of graphene and flakene has the minimal density
Tommaso Morresi, Andrea Pedrielli, Silvio a Beccara +3
In this work a systematic approach to the search for all- bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically sta…
Mechanical and thermal properties of Graphene Random nanofoams via Molecular Dynamics simulations
Andrea Pedrielli, Simone Taioli, Giovanni Garberoglio +1
Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics,…
Gas Adsorption and Dynamics in Pillared Graphene Frameworks
Andrea Pedrielli, Simone Taioli, Giovanni Garberoglio +1
Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and…