IIT Publications Search

2022
Parrinello M.
Breviarium de Motu Simulato Ad Atomos Pertinenti
Israel Journal of Chemistry, vol. 62, (no. 1-2)
2022
Debnath J., Parrinello M.
Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems
Journal of Chemical Theory and Computation, vol. 18, (no. 3), pp. 1314-1319
2022
Raucci U., Rizzi V., Parrinello M.
Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques
Journal of Physical Chemistry Letters, vol. 13, (no. 6), pp. 1424-1430
2022
Myung C.W., Hirshberg B., Parrinello M.
Prediction of a Supersolid Phase in High-Pressure Deuterium
Physical Review Letters, vol. 128, (no. 4)
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
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)
2021
Trizio E., Parrinello M.
From Enhanced Sampling to Reaction Profiles
Journal of Physical Chemistry Letters, pp. 8621-8626
2021
Yang M., Karmakar T., Parrinello M.
Liquid-Liquid Critical Point in Phosphorus
Physical Review Letters, vol. 127, (no. 8)