Andrea Grisafi

Materials Science · Physical Sciences

14h-index1.6kcitations43works2.12yr avg
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Research Topics

Machine Learning in Materials Science(33), Computational Drug Discovery Methods(15), Advanced Chemical Physics Studies(11), Various Chemistry Research Topics(7), Spectroscopy and Quantum Chemical Studies(5)

Publications43 total

Long-range electrostatics in atomistic machine learning: a physical perspective
ArXiv.org·2026Open Access
Long-range electrostatics in atomistic machine learning: a physical perspective
arXiv (Cornell University)·2026Open Access
Exact Theory of Fermi-Energy Response at Metallic Interfaces
ArXiv.org·2026Open Access
Exact Theory of Fermi-Energy Response at Metallic Interfaces
arXiv (Cornell University)·2026Open Access
Data for "Exact Theory of Fermi-Energy Response at Metallic Interfaces"
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Data for "Exact Theory of Fermi-Energy Response at Metallic Interfaces"
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
The Journal of Physical Chemistry Letters·2025· 4 citedOpen Access
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
arXiv (Cornell University)·2025Open Access
Roadmap on Advancements of the FHI-aims Software Package
JuSER Publikationsportal·2025Open Access
Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities
The Journal of Chemical Physics·2024· 17 citedOpen Access
Predicting the charge density response in metal electrodes
Physical Review Materials·2023· 28 citedOpen Access
Data for "Predicting the charge density response in metal electrodes"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Effect of a temperature gradient on the screening properties of ionic fluids
Physical Review Materials·2023· 5 citedOpen Access
Data for "Predicting the charge density response in metal electrodes"
arXiv (Cornell University)·2023Open Access
Effect of a Temperature Gradient on the Screening Properties of Ionic Fluids
arXiv (Cornell University)·2022Open Access
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density
Journal of Chemical Theory and Computation·2022· 24 citedOpen Access
Electronic-structure properties from atom-centered predictions of the electron density
arXiv (Cornell University)·2022Open Access
Roadmap on Machine learning in electronic structure
Electronic Structure·2022· 175 citedOpen Access
Learning Electron Densities in the Condensed Phase
Journal of Chemical Theory and Computation·2021Open Access
Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning
Bulletin of the American Physical Society·2021
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Frequent Co-authors

Michele Ceriotti(23), David M. Wilkins(14), Alberto Fabrizio(9), Clémence Corminbœuf(9), Mariana Rossi(7), Robert A. DiStasio(6), Alan M. Lewis(6), Benjamin Meyer(5), Ka Un Lao(5), Mathieu Salanne(5), Federico Grasselli(4), Yang Yang(3), Jörg Behler(2), Jigyasa Nigam(2), Jan Hermann(2), Luca M. Ghiringhelli(2), Augustin Bussy(2), Rodolphe Vuilleumier(2), Kevin Rossi(2), Michael J. Willatt(2)