Zobrazeno 1 - 10
of 125
pro vyhledávání: '"Lorenzo Maschio"'
Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals
Autor:
Naiara Leticia Marana, Mauro Francesco Sgroi, Lorenzo Maschio, Anna Maria Ferrari, Maddalena D’Amore, Silvia Casassa
Publikováno v:
Nanomaterials, Vol 12, Iss 16, p 2795 (2022)
The all-solid-state lithium-ion battery is a new class of batteries being developed following today’s demand for renewable energy storage, especially for electric cars. The key component of such batteries is the solid-state electrolyte, a technolog
Externí odkaz:
https://doaj.org/article/72435faedfcc4a29a2f492a98b5196ae
Autor:
Maddalena D'Amore, Loredana Edith Daga, Riccardo Rocca, Mauro Francesco Sgroi, Naiara Leticia Marana, Silvia Maria Casassa, Lorenzo Maschio, Anna Maria Ferrari
Publikováno v:
Physical Chemistry Chemical Physics. 24:22978-22986
Lithium superionic conductor electrolytes may enable the safe use of metallic lithium anodes in all-solid-state batteries. The incoming formation of interphases may play an essential role in the stability of the solid electrolyte.
Autor:
Cristina Artini, Giovanni Pennelli, Patrizio Graziosi, Zhen Li, Neophytos Neophytou, Claudio Melis, Luciano Colombo, Eleonora Isotta, Ketan Lohani, Paolo Scardi, Alberto Castellero, Marcello Baricco, Mauro Palumbo, Silvia Casassa, Lorenzo Maschio, Marcella Pani, Giovanna Latronico, Paolo Mele, Francesca Di Benedetto, Gaetano Contento, Maria Federica De Riccardis, Raffaele Fucci, Barbara Palazzo, Antonella Rizzo, Valeria Demontis, Domenic Prete, Muhammad Isram, Francesco Rossella, Alberto Ferrario, Alvise Miozzo, Stefano Boldrini, Elisabetta Dimaggio, Marcello Franzini, Simone Galliano, Claudia Barolo, Saeed Mardi, Andrea Reale, Bruno Lorenzi, Dario Narducci, Vanira Trifiletti, Silvia Milita, Alessandro Bellucci, Daniele M Trucchi
The increasing energy demand and the ever more pressing need for clean technologies of energy conversion pose one of the most urgent and complicated issues of our age. Thermoelectricity, namely the direct conversion of waste heat into electricity, is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18f4d9f5fd455e9fab44348cc9087cb4
https://hdl.handle.net/11572/377369
https://hdl.handle.net/11572/377369
Autor:
Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, Bernard Kirtman
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩
International audience; The Crystal program for quantum-mechanical simulations of materials has been bridging the realm of molecular quantum chemistry to the realm of solid state physics for many years, since its first public version released back in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::549f37fb18cf1695fada89b69495406e
https://hal.science/hal-03902668
https://hal.science/hal-03902668
Autor:
Kierstin Torres, Agnieszka Kuc, Lorenzo Maschio, Thang Pham, Kate Reidy, Lukas Dekanovsky, Zdenek Sofer, Frances M. Ross, Julian Klein
Publikováno v:
Advanced Functional Materials 33(2023)12, 2211366
Understanding the stability limitations and defect formation mechanisms in 2D magnets is essential for their utilization in spintronic and memory technologies. Here, we correlate defects in mono- to multilayer CrSBr with their structural, vibrational
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd0a51169d3422eae46ed840b7b40ebf
http://arxiv.org/abs/2212.01754
http://arxiv.org/abs/2212.01754
Autor:
Eleonora Ascrizzi, Silvia Casassa, Loredana Edith Daga, Atreyi Dasmahapatra, Lorenzo Maschio, Antti J Karttunen, Stefano Boldrini, Alberto Ferrario, Carlo Fanciulli, Francesco Aversano, Marcello Baricco, Alberto Castellero
Publikováno v:
Nanotechnology. 34:315703
Funding Information: Authors acknowledge the CINECA award under the ISCRA initiative, for the availability of high-performance computing resources and support. S. Casassa, L. Maschio, M. Baricco and A. Castellero acknowledge support from the Project
Publikováno v:
The Journal of Chemical Physics. 158:064707
Using the CRYSTAL17 package at the coupled-perturbed Kohn–Sham (CPKS) level, periodic boundary conditions first-principles calculations are enacted to predict the second harmonic generation second-order nonlinear optical (NLO) susceptibility, χ(2)
Publikováno v:
The Journal of chemical physics. 156(7)
The quest for "chemical accuracy" is becoming more and more demanded in the field of structure and kinetics of molecules at solid surfaces. In this paper, as an example, we focus on the barrier for hydrogen diffusion on a α-Al
Publikováno v:
Journal of Chemical Theory and Computation. 16:7100-7108
We present a computational scheme for restricted-active-space configuration interaction (RASCI) calculations combined with second-order perturbation theory (RASCI-PT2) on a fragment of a periodic system embedded in the periodic Hartree-Fock (HF) wave