S. Taioli

activity

20072024

most citedAb initio melting curve of molybdenum by the phase coexistence method

99 citations · 522 across the 28 of their papers we have counts for

collaborators

Showing cond-mat.mtrl-sciShow all

16 papers · 1 filter

cond-mat.mtrl-sci2022

In search of the ground state crystal structure of Ta $_{2}$ O $_{5}$ from ab-initio and Monte Carlo simulations

Andrea Pedrielli, Nicola Maria Pugno, Maurizio Dapor +1

Tantalum oxides (Ta $_{2}$ O $_{5}$ ) are characterised by attractive physical and chemical properties, such as high dielectric constants and anti-reflection behaviour. Recently, Ta $_{2}$ O$_…

cond-mat.mtrl-sci2021

Understanding Anharmonic Effects on Hydrogen Desorption Characteristics of Mg $_{n}$ H $_{2 n}$ Nanoclusters by ab initio trained Deep Neural Network

Andrea Pedrielli, Paolo E. Trevisanutto, Lorenzo Monacelli +3

Magnesium hydride (MgH $_{2}$ ) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications.…

cond-mat.mtrl-sci2021★ 18 cited

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 $_{2}$ and Ce $_{2}$ O $_{3}$ have a broad range of applications, from catalysts in automotive, industrial or energy operations to promising mater…

cond-mat.mtrl-sci2021

The Resonant and Normal Auger spectra of Ozone

Simone Taioli, Stefano Simonucci

In this work we outline a general method for calculating Auger spectra in molecules, which accounts for the underlying symmetry of the system. This theory starts from Fano's formul…

cond-mat.mtrl-sci2019

A Comparison between Monte Carlo Method and the Numerical Solution of the Ambartsumian-Chandrasekhar Equations to Unravel the Dielectric Response of Metals

Martina Azzolini, Olga Yu. Ridzel, Pavel S. Kaplya +4

In this work we describe two different models for interpreting and predicting Reflection Electron Energy Loss (REEL) spectra and we present results of a study on metallic systems c…

cond-mat.mtrl-sci2018★ 1 cited

Structural, Electronic and Mechanical properties of all-sp $^{2}$ 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- $s p^{2}$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically sta…

In search of the ground state crystal structure of Ta2​O5​ from ab-initio and Monte Carlo simulations

Understanding Anharmonic Effects on Hydrogen Desorption Characteristics of Mgn​H2n​ Nanoclusters by ab initio trained Deep Neural Network