Lorenzo Maschio

Professore Associato

Università degli Studi di Torino

Italy

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About

Lorenzo Maschio is an Associate Professor at Università degli Studi di Torino, Italy. His research focuses on the theoretical and computational analysis of solid-state materials, particularly in the areas of defects in periodic solids, battery materials, and spectroscopy simulations. His recent publications include studies on the effects of lithium sulfide content on interface formations and the thermoelectric properties of half-Heusler compounds.

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2025

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2022

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2022

Collaborators (16)

Alessandro Erba

Università degli Studi di Torino

ITALY

Lorenzo Maschio

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Articles (18)

Erratum: “First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals” [J. Chem. Phys. 158, 064707 (2023)]

Aperiodic defects in periodic solids

A Theoretical Raman Spectra Analysis of the Effect of the Li2S and Li3PS4 Content on the Interface Formation Between (110)Li2S and (100)β-Li3PS4

Simulated Infrared and Raman Spectra of Phosphorus Allotropes

A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid–electrolyte for battery applications

A Case Study of an Energy Barrier in Li-Ion Battery Cathode Material Using DFT and Post-HF Approaches

Coupled Perturbed Approach to Dual Basis Sets for Molecules and Solids. II: Energy and Band Corrections for Periodic Systems

A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH2

First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals

Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi1+xSn (0 ≤ x ≤ 0.12) half Heusler compounds

Probing Defects and Spin‐Phonon Coupling in CrSBr via Resonant Raman Scattering

Stability and Formation of the Li<sub>3</sub>PS<sub>4</sub>/Li, Li<sub>3</sub>PS<sub>4</sub>/Li<sub>2</sub>S, and Li<sub>2</sub>S/Li Interfaces: A Theoretical Study

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Ion Conductivity in a Magnesium Borohydride Ammonia Borane Solid-State Electrolyte

Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals

From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li6PS5Cl argyrodite superionic conductor

Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case

Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H−MoS2

Collaborators (16)

Alessandro Erba

Carlo Nervi

Marcello Baricco

Antti Karttunen

Benoît CHAMPAGNE

Frances Ross

Florian Kraus

MAURO PALUMBO

Anna Maria Ferrari

Thang Pham

Valerio Gulino

Mauro Francesco Sgroi

Agnieszka B. Kuc

Bartolomeo Civalleri

Maddalena D'Amore

Silvia Casassa

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