IIT Publications Search

Pubblicazioni
2022
Yang M., Bonati L., Polino D., Parrinello M.
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Catalysis Today, vol. 387, pp. 143-149
Article Journal
2021
Ahlawat P., Hinderhofer A., Alharbi E.A., Lu H., Ummadisingu A., Niu H., Invernizzi M., Zakeeruddin S.M., Dar M.I., Schreiber F., Hagfeldt A., Gratzel M., Rothlisberger U., Parrinello M.
A combined molecular dynamics and experimental study oftwo-step process enabling low-Temperature formation of phase-pure α-FAPbI3
Science advances, vol. 7, (no. 17)
2021
Mandelli D., Parrinello M.
A modified nudged elastic band algorithm with adaptive spring lengths
Journal of Chemical Physics, vol. 155, (no. 7)
2021
Bonati L., Parrinello M.
Building machine learning potentials for reactive events using enhanced sampling methods
ML-IP Psi-k Young & Early Career Researchers' Workshop
Poster Conference
2021
Karmakar T., Invernizzi M., Rizzi V., Parrinello M.
Collective variables for the study of crystallisation
Molecular Physics, vol. 119, (no. 19-20)
2021
Grifoni E., Piccini G., Lercher J.A., Glezakou V.-A., Rousseau R., Parrinello M.
Confinement effects and acid strength in zeolites
Nature Communications, vol. 12, (no. 1)
2021
Bonati L., Piccini G.M., Parrinello M.
Deep learning the slow modes for rare events sampling
Recent Advances in Modelling Rare Events
Poster Conference
2021
Bonati L., Piccini G.M., Parrinello M.
Deep learning the slow modes for rare events sampling
Proceedings of the National Academy of Sciences of the United States of America, vol. 118, (no. 44)
2021
Invernizzi M., Parrinello M.
Erratum: Rethinking Metadynamics: From Bias Potentials to Probability Distributions (Journal Physical Chemistry Letters (2020) 11:7 (2731-2736) DOI: 10.1021/acs.jpclett.0c00497)
Journal of Physical Chemistry Letters, vol. 12, (no. 2)
Erratum Journal
2021
Trizio E., Parrinello M.
From Enhanced Sampling to Reaction Profiles
Journal of Physical Chemistry Letters, pp. 8621-8626
Article Journal
2021
Yang M., Karmakar T., Parrinello M.
Liquid-Liquid Critical Point in Phosphorus
Physical Review Letters, vol. 127, (no. 8)
2021
Bjelobrk Z., Mendels D., Karmakar T., Parrinello M., Mazzotti M.
Solubility Prediction of Organic Molecules with Molecular Dynamics Simulations
Crystal Growth and Design, vol. 21, (no. 9), pp. 5198-5205
2021
Rizzi A., Carloni P., Parrinello M.
Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials
Journal of Physical Chemistry Letters, vol. 12, (no. 39), pp. 9449-9454
Article Journal
2021
Borrego-Sanchez A., Sainz-Diaz C.I., Perioli L., Viseras C.
Theoretical study of retinol, niacinamide and glycolic acid with halloysite clay mineral as active ingredients for topical skin care formulations
Molecules, vol. 26, (no. 15)
2021
Rizzi V., Bonati L., Ansari N., Parrinello M.
The role of water in host-guest interaction
Nature Communications, vol. 12, (no. 1)

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