Projects
Research
IEMAP (Italian Energy Materials Acceleration Platform), funded by the Italian Ministry of the Environment and Energy Security, supports the Italian participation to the international cooperation initiative Mission Innovation, 2021-2023
In this project we apply Graph Neural Networks (GNNs), a class of deep learning methods, to predict physical properties and obtain optimal cathode materials for batteries.
(Machine learning techniques for data analysis in materials science - C Ronchetti, M Puccini, S Ferlito, S Giusepponi, F Palombi, F Buonocore, ... 2022 AEIT International Annual Conference (AEIT), 1-6 2022)
EoCoE-II (Energy Oriented Center of Excellence: toward exascale for energy, 2nd phase), 2019-2022 and EoCoE-III, 2024-2026
The EoCoE-II activity performed by us aimed to shed light on carrier dynamics at hetero-interfaces in silicon solar cells. The electronic properties of silicon nanowires were investigated as well. The EoCoE-III activity on our side will be dedicated to the investigation of van der Waals 2D heterostructures.
(A combined classical molecular dynamics simulations and ab initio calculations approach to study a-Si:H/c-Si interfaces. Francesco Buonocore, S. Giusepponi, Pablo Luis Garcia-Muller, Rafael Mayo-Garcia, Massimo Celino, Proceedings of the 2020 Winter Simulation Conference, K.-H. Bae, B. Feng, S. Kim, S. Lazarova-Molnar, Z. Zheng, T. Roeder, and R. Thiesing, eds. 978-1-7281-9499-8/20/©2020 IEEE; Semiconductivity Transition in Silicon Nanowires by Hole Transport Layer - A. Shalabny, F. Buonocore, M. Celino, G. Shalev, L. Zhang, W. Wu, P. Li, J. Arbiol, and M. Y. Bashouti, Nano Letters 2020, 20, 11, 8369–8374)
SUPER (Supercomputing Unified Platform - Emilia-Romagna) project in the Framework Programme Azione 1.5.1, POR-FESR 2014-2020 Emilia Romagna
SUPER is a regional project funded with the aim to extend the regional computing and storage infrastructure to support both scientific and industrial use cases.
(Ab Initio Study of Octane Moiety Adsorption on H-and Cl-Functionalized Silicon Nanowires - B Ferrucci, F Buonocore, S Giusepponi, A Shalabny, MY Bashouti, ... Nanomaterials 12 (9), 1590 2022)
FP7-PEOPLE-2010-IRSES “Materials Enhancement for Tecnological Applications” (META) coordinated by the NAST Center (University of Rome Tor Vergata), 2012-2014
Adhesion of engineered peptides (bioglues) on metallic surfaces are studied and characterized. Affinity and reactive paths of the metallic surface are described in terms of a multiscale approach, based both on DFT calculations and classical molecular dynamics. The modeling of the interaction of peptides with TiO2, ZnO and Cr surfaces allow to address the selectivity properties of peptides against metallic surfaces. Moreover each peptide is characterized in terms of amino acids revealing their intrinsic function respect to adhesion properties.
(L. Agosta, G. Zollo, C. Arcangeli, F. Buonocore, F. Gala and M. Celino, Water driven adsorption of amino acids on the (101) anatase TiO2 surface: an ab initio study Physical Chemistry Chemical Physics 17, 1556 (2015); F. Buonocore, Adsorption of Modified Arg, Lys, Asp, and Gln to Dry and Hydrated ZnO Surface: A Density Functional Theory Study C. Arcangeli, F. Gala, G. Zollo and M. Celino, The Journal of Physical Chemistry B 119 (35), pp 11791-11797 (2015))