The Atomistic Simulations research unit has been recently opened among Istituto Italiano di Tecnologia. For more information, please, contact the Principal Investigator Michele Parrinello
Atomistic Simulations
The latest publications
2026
Tripathi S., Bonati L., Perego S., Parrinello M.
Nitrogen adsorption and dissociation on flat and stepped Fe(110) surfaces
Journal of Catalysis, vol. 454
2025
Das S., Raucci U., Trizio E., Kang P., Neves R.P., Ramos M.J., Parrinello M.
A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis
ACS Catalysis, vol. 15, (no. 11), pp. 9785-9792
2025
Raucci U.
Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials
Journal of Physical Chemistry Letters, pp. 4900-4906
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Atomistic Simulations
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