Lorenzo Bastonero

Lorenzo Bastonero

he/him

Postdoctoral researcher in computational materials science

Publications

You can also find my articles on Google Scholar, ORCID, and arXiv.

Journal Articles

Assessing quality and purity of MoS2 nanosheets by diffuse reflectance IR spectroscopy

Published in 2D Materials, 2025

First-principles infrared spectra support a fast, non-destructive metric for the quality and purity of liquid-exfoliated MoS2 nanosheets.

Recommended citation: T. Nowack, L. Bastonero, T. Knickrehm, T. Carey, J. N. Coleman, K. R. Synnatschke, N. Marzari, and C. Backes, Assessing quality and purity of MoS2 nanosheets by diffuse reflectance IR spectroscopy, 2D Mater. 12, 4 (2025).
Download Paper

BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals

Published in Advanced Optical Materials, 2025

Experiment and first-principles simulations disentangle the electronic, optical, and vibrational fingerprints of luminescent BaZrS3 chalcogenide perovskite single crystals.

Recommended citation: R. S. Nielsen, A. L. Alvarez, Y. Tomm, G. Gurieva, A. Ortega-Guerrero, J. Breternitz, L. Bastonero, N. Marzari, C. A. Pignedoli, S. Schorr, and M. Dimitrievska, BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals, Adv. Opt. Mater. 13, 26 (2025).
Download Paper

Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds

Published in PRX Energy, 2025

A high-throughput first-principles screening of conventional superconductivity across thousands of experimentally known compounds.

Recommended citation: M. Bercx, S. Ponce, Y. Zhang, G. Trezza, A. G. Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, and N. Marzari, Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds, PRX Energy 4, 033012 (2025).
Download Paper

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Published in Physical Review B, 2025

The electro-optic response of tetragonal BaTiO3 computed from first principles with any exchange-correlation functional.

Recommended citation: V. de Mestral, L. Bastonero, M. Kotiuga, M. Mladenovic, N. Marzari, and M. Luisier, Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate, Phys. Rev. B 111, 184306 (2025).
Download Paper

Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith

Published in IUCrJ, 2024

Defect-rich forsterite, a key phase of Martian regolith, characterized by combining synthesis, diffraction, spectroscopy, and first-principles simulations.

Recommended citation: M. I. J. Hanafi, L. Bastonero, M. M. Murshed, L. Robben, W. Dononelli, A. Kirsch, N. Marzari, and T. M. Gesing, Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith, IUCrJ 11, 6 (2024).
Download Paper

Automated all-functional infrared and Raman spectra

Published in npj Computational Materials, 2024

We propose a novel automated approach to compute IR, Raman, phonons, with any DFT functional.

Recommended citation: Bastonero, L., Marzari, N. Automated all-functionals infrared and Raman spectra. npj Comput. Mater. 10, 55 (2024).
Download Paper

Preprints and Submitted Manuscripts

Resonant Raman spectroscopies beyond density-functional theory

arXiv:2608.00269, 2026

A. Poliukhin, C. B. Aubry, L. Bastonero, and N. Marzari. Resonant Raman scattering computed beyond the density-functional theory description of the electronic structure.

Recommended citation: A. Poliukhin, C. B. Aubry, L. Bastonero, and N. Marzari, Resonant Raman spectroscopies beyond density-functional theory, arXiv:2608.00269 (2026).
Download Paper

Predicting challenging phase transitions with Bayesian active learning

Under review in PRX Energy (arXiv:2604.25756), 2026

L. Bastonero, G. Joalland, C. Cignarella, L. Monacelli, and N. Marzari. An on-the-fly Bayesian active-learning framework that makes first-principles predictions of difficult phase transitions affordable.

Recommended citation: L. Bastonero, G. Joalland, C. Cignarella, L. Monacelli, and N. Marzari, Predicting challenging phase transitions with Bayesian active learning, under review in PRX Energy, arXiv:2604.25756 (2026).
Download Paper

AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions

arXiv:2511.20976, 2025

A community roadmap, co-authored with more than eighty researchers, on how artificial intelligence is reshaping scientific discovery across disciplines.

Recommended citation: S. G. Dale, N. Kazeev, A. J. A. Price, et al. (incl. L. Bastonero and N. Marzari), AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions, arXiv:2511.20976 (2025).
Download Paper

Conference Proceedings

MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results

Published in Proceedings of the 22nd ACM International Conference on Computing Frontiers, 2025

Selected results from the MaX EuroHPC Centre of Excellence on porting materials-science codes and workflows to exascale architectures.

Recommended citation: L. Riha, A. Boehm, O. Vysocky, et al. (incl. L. Bastonero and N. Marzari), MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results, Proceedings of the 22nd ACM International Conference on Computing Frontiers: Workshops and Special Sessions, 150-156 (2025).
Download Paper