Luigi Bonati

Italian Institute of Technology — Italy

Materials Science · Physical Sciences

16h-index1.6kcitations43works9.52yr avg
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Research Topics

Machine Learning in Materials Science(18), Protein Structure and Dynamics(11), Ammonia Synthesis and Nitrogen Reduction(10), Catalytic Processes in Materials Science(9), Spectroscopy and Quantum Chemical Studies(5)

Publications43 total

From trial-and-error to intelligent workflows: machine learning and simulations for scalable 2D material synthesis
2D Materials·2025Open Access
Nitrogen adsorption and dissociation on flat and stepped Fe(110) surfaces
Journal of Catalysis·2025
Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
Chemical Reviews·2025· 10 citedOpen Access
No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia Decomposition
ACS Catalysis·2025· 2 citedOpen Access
Weighted active space protocol for multireference machine-learned potentials
Proceedings of the National Academy of Sciences·2025· 5 citedOpen Access
No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia Decomposition
2025Open Access
Self-Supervised Evolution Operator Learning for High-Dimensional Dynamical Systems
arXiv (Cornell University)·2025· 1 citedOpen Access
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
The Journal of Chemical Physics·2025· 24 citedOpen Access
Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling
npj Computational Materials·2024· 32 citedOpen Access
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Research Portal (Queen's University Belfast)·2024· 2 citedOpen Access
Advanced simulations with PLUMED: OPES and Machine Learning Collective Variables
arXiv (Cornell University)·2024· 8 citedOpen Access
Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials
2024· 1 citedOpen Access
How Dynamics Changes Ammonia Cracking on Iron Surfaces
ACS Catalysis·2024· 33 cited
Iron Nitride Formation and Decomposition during Ammonia Decomposition over a Wustite-Based Bulk Iron Catalyst
ACS Catalysis·2024· 20 cited
Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials
2024· 5 citedOpen Access
Combining Transition Path Sampling with Data-Driven Collective Variables through a Reactivity-Biased Shooting Algorithm
Journal of Chemical Theory and Computation·2024· 12 cited
Deep learning path-like collective variable for enhanced sampling molecular dynamics
The Journal of Chemical Physics·2024· 17 citedOpen Access
Combining transition path sampling with data-driven collective variables through a reactivity-biased shooting algorithm
arXiv (Cornell University)·2024Open Access
How Poisoning Is Avoided in a Step of Relevance to the Haber–Bosch Catalysis
ACS Catalysis·2024· 25 cited
How dynamics changes ammonia cracking on iron surfaces
2024· 2 citedOpen Access
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Frequent Co-authors

Michele Parrinello(29), Simone Perego(12), Valerio Rizzi(7), Daniela Polino(7), Cristina Pizzolitto(5), Pierdomenico Biasi(5), René Eckert(5), Stephan J. Reitmeier(5), Robert Schlögl(5), S. K. Tripathi(5), Pablo M. Piaggi(4), Francesco Luigi Gervasio(4), Enrico Trizio(3), Andrew L. Ferguson(3), Michele Invernizzi(3), Pietro Novelli(3), Maximilian Purcel(3), Martin Muhler(3), Jintu Zhang(3), Tingjun Hou(3)