Publications
2024
Ruiz Munevar M.J., Rizzi V., Portioli C., Vidossich P., Cao E., Parrinello M., Cancedda L., De Vivo M.
Cation Chloride Cotransporter NKCC1 Operates through a Rocking-Bundle Mechanism
Journal of the American Chemical Society
2024
Kang P., Trizio E., Parrinello M.
Computing the committor with the committor to study the transition state ensemble
Nature Computational Science
2024
Ray D., Parrinello M.
Data-driven classification of ligand unbinding pathways
Proceedings of the National Academy of Sciences of the United States of America, vol. 121, (no. 10)
2024
Mullender L., Rizzi A., Parrinello M., Carloni P., Mandelli D.
Effective data-driven collective variables for free energy calculations from metadynamics of paths
PNAS Nexus, vol. 3, (no. 4)
2024
Mambretti F., Raucci U., Yang M., Parrinello M.
How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide
ACS Catalysis, vol. 14, (no. 3), pp. 1252-1256
2024
Tripathi S., Bonati L., Perego S., Parrinello M.
How Poisoning Is Avoided in a Step of Relevance to the Haber-Bosch Catalysis
ACS Catalysis, pp. 4944-4950
2024
Zhang P., Gardini A.T., Xu X., Parrinello M.
Intramolecular and Water Mediated Tautomerism of Solvated Glycine
Journal of Chemical Information and Modeling
2024
Yang M., Trizio E., Parrinello M.
Structure and polymerization of liquid sulfur across the λ-transition
Chemical Science
2024
Abou El Kheir O., Bonati L., Parrinello M., Bernasconi M.
Unraveling the crystallization kinetics of the Ge2Sb2Te5 phase change compound with a machine-learned interatomic potential
npj Computational Materials, vol. 10, (no. 1)
2023
Bonati L., Trizio E., Rizzi A., Parrinello M.
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
Journal of Chemical Physics, vol. 159, (no. 1)
2023
Ray D., Trizio E., Parrinello M.
Deep learning collective variables from transition path ensemble
Journal of Chemical Physics, vol. 158, (no. 20)
2023
Rizzi A., Carloni P., Parrinello M.
Free energies at QM accuracy from force fields via multimap targeted estimation
Proceedings of the National Academy of Sciences of the United States of America, vol. 120, (no. 46)
2023
Das S., Raucci U., Neves R.P.P., Ramos M.J., Parrinello M.
How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques
ACS Catalysis, vol. 13, (no. 12), pp. 8092-8098
2023
Ray D., Parrinello M.
Kinetics from Metadynamics: Principles, Applications, and Outlook
Journal of Chemical Theory and Computation
2023
Yang M., Raucci U., Parrinello M.
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
Nature Catalysis