IIT Publications Search

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
Kang P., Trizio E., Parrinello M.
Computing the committor with the committor to study the transition state ensemble
Nature Computational Science, vol. 4, (no. 6), pp. 451-460
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)
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)
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
Tripathi S., Bonati L., Perego S., Parrinello M.
How Poisoning Is Avoided in a Step of Relevance to the Haber-Bosch Catalysis
ACS Catalysis, vol. 14, (no. 7), pp. 4944-4950
Zhang P., Gardini A.T., Xu X., Parrinello M.
Intramolecular and Water Mediated Tautomerism of Solvated Glycine
Journal of Chemical Information and Modeling, vol. 64, (no. 9), pp. 3599-3604
Yang M., Trizio E., Parrinello M.
Structure and polymerization of liquid sulfur across the λ-transition
Chemical Science, vol. 15, (no. 9), pp. 3382-3392
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)
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)
Ray D., Trizio E., Parrinello M.
Deep learning collective variables from transition path ensemble
Journal of Chemical Physics, vol. 158, (no. 20)
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)
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
Ray D., Parrinello M.
Kinetics from Metadynamics: Principles, Applications, and Outlook
Journal of Chemical Theory and Computation, vol. 19, (no. 17), pp. 5649-5670
Yang M., Raucci U., Parrinello M.
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
Nature Catalysis, vol. 6, (no. 9), pp. 829-836