Publications by authors named "Simone Taioli"

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Role of Defects in Atom Probe Analysis of Sol-Gel Silica.
Gustav Eriksson, Matteo De Tullio, Francesco Carnovale, Giovanni Novi Inverardi, Tommaso Morresi, Simone Taioli

ACS Omega· August 2025

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Adsorption of silica oligomers on biomolecules: Structural and dynamical insights for atom probe tomography via classic molecular dynamics simulations.
Giovanni Novi Inverardi, Lorenzo Petrolli, Francesco Carnovale, Alessio Bartocci, Simone Taioli

Comput Struct Biotechnol J· June 2025

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Self-Locking in Collapsed Carbon Nanotube Stacks via Molecular Dynamics.
Andrea Pedrielli, Simone Taioli, Nicola Maria Pugno

Int J Mol Sci· October 2024

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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations.
Andrea Pedrielli, Maurizio Dapor, Konstantinos Gkagkas, Simone Taioli, Nicola Maria Pugno

Int J Mol Sci· January 2023

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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid.
Katarzyna Wiciak-Pawłowska, Anna Winiarska, Simone Taioli, Maurizio Dapor, Małgorzata Franz

Molecules· January 2023

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Energy Deposition around Swift Carbon-Ion Tracks in Liquid Water.
Pablo de Vera, Simone Taioli, Paolo E Trevisanutto, Maurizio Dapor, Isabel Abril

Int J Mol Sci· May 2022

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Understanding anharmonic effects on hydrogen desorption characteristics of MgH nanoclusters by trained deep neural network.
Andrea Pedrielli, Paolo E Trevisanutto, Lorenzo Monacelli, Giovanni Garberoglio, Nicola M Pugno, Simone Taioli

Nanoscale· April 2022

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Electronic excitation spectra of cerium oxides: from dielectric response functions to Monte Carlo electron transport simulations.
Andrea Pedrielli, Pablo de Vera, Paolo E Trevisanutto, Nicola M Pugno, Rafael Garcia-Molina, Simone Taioli

Phys Chem Chem Phys· September 2021

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Relative Role of Physical Mechanisms on Complex Biodamage Induced by Carbon Irradiation.
Simone Taioli, Paolo E Trevisanutto, Pablo de Vera, Stefano Simonucci, Isabel Abril

J Phys Chem Lett· January 2021

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Secondary electron emission and yield spectra of metals from Monte Carlo simulations and experiments.
Martina Azzolini, Marco Angelucci, Roberto Cimino, Rosanna Larciprete, Nicola M Pugno, Simone Taioli

J Phys Condens Matter· February 2019

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Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two-Dimensional Electronic Spectroscopy.
Francesco Segatta, Itay Gdor, Julien Réhault, Simone Taioli, Noga Friedman

Chemistry· August 2018

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A novel combined experimental and multiscale theoretical approach to unravel the structure of SiC/SiO core/shell nanowires for their optimal design.
Tommaso Morresi, Melanie Timpel, Andrea Pedrielli, Giovanni Garberoglio, Roberta Tatti, Simone Taioli

Nanoscale· July 2018

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UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene.
Artur Nenov, Rocio Borrego-Varillas, Aurelio Oriana, Lucia Ganzer, Francesco Segatta, Simone Taioli

J Phys Chem Lett· April 2018

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2D Material Armors Showing Superior Impact Strength of Few Layers.
Stefano Signetti, Simone Taioli, Nicola M Pugno

ACS Appl Mater Interfaces· November 2017

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A Quantum Chemical Interpretation of Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complexes.
Francesco Segatta, Lorenzo Cupellini, Sandro Jurinovich, Shaul Mukamel, Maurizio Dapor, Simone Taioli

J Am Chem Soc· June 2017

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Lobachevsky crystallography made real through carbon pseudospheres.
Simone Taioli, Ruggero Gabbrielli, Stefano Simonucci, Nicola Maria Pugno, Alfredo Iorio

J Phys Condens Matter· April 2016

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Tetrapeptide unfolding dynamics followed by core-level spectroscopy: a first-principles approach.
Simone Taioli, Stefano Simonucci, Silvio A Beccara, Marco Garavelli

Phys Chem Chem Phys· May 2015

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Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations.
Simone Taioli

J Mol Model· July 2014

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Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature.
Simone Taioli, Giovanni Garberoglio, Stefano Simonucci, Silvio a Beccara, Lucrezia Aversa

J Chem Phys· January 2013

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Epitaxy of nanocrystalline silicon carbide on Si(111) at room temperature.
Roberto Verucchi, Lucrezia Aversa, Marco V Nardi, Simone Taioli, Silvio a Beccara

J Am Chem Soc· October 2012

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