Simulating complex systems without adjustable parameters. - Michele Parrinello (Comput. Sci. Eng., 2000)

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles. - Matthew J. McGrath; J. Ilja Siepmann; I-Feng W. Kuo; Christopher J. Mundy; Joost VandeVondele; Michiel Sprik; Jürg Hutter; Fawzi Mohamed; Matthias Krack; Michele Parrinello (Comput. Phys. Commun., 2005)

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. - Joost VandeVondele; Matthias Krack; Fawzi Mohamed; Michele Parrinello; Thomas Chassaing; Jürg Hutter (Comput. Phys. Commun., 2005)

Stochastic thermostats: comparison of local and global schemes. - Giovanni Bussi; Michele Parrinello (Comput. Phys. Commun., 2008)

Fernbach award. - Roberto Car; Michele Parrinello (SC, 2009)

PLUMED: A portable plugin for free-energy calculations with molecular dynamics. - Massimiliano Bonomi; Davide Branduardi; Giovanni Bussi; Carlo Camilloni; Davide Provasi; Paolo Raiteri; Davide Donadio; Fabrizio Marinelli 002; Fabio Pietrucci; Ricardo A. Broglia; Michele Parrinello (Comput. Phys. Commun., 2009)

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics. - Massimiliano Bonomi; Alessandro Barducci; Michele Parrinello (J. Comput. Chem., 2009)

The delta-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics. - Michele Ceriotti; Michele Parrinello (ICCS, 2010)

A chirality-based metrics for free-energy calculations in biomolecular systems. - Adriana Pietropaolo; Davide Branduardi; Massimiliano Bonomi; Michele Parrinello (J. Comput. Chem., 2011)

A microscopic description of acid-base equilibrium. - Emanuele Grifoni; GiovanniMaria Piccini; Michele Parrinello (CoRR, 2019)

A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. - Fortuna Ponte; GiovanniMaria Piccini; Emilia Sicilia; Michele Parrinello (J. Comput. Chem., 2020)

Characterizing metastable states with the help of machine learning. - Pietro Novelli; Luigi Bonati; Massimiliano Pontil; Michele Parrinello (CoRR, 2022)

Transfer learning for atomistic simulations using GNNs and kernel mean embeddings. - John Isak Texas Falk; Luigi Bonati; Pietro Novelli; Michele Parrinello; Massimiliano Pontil (NeurIPS, 2023)

From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach. - Timothée Devergne; Vladimir Kostic; Michele Parrinello; Massimiliano Pontil (NeurIPS, 2024)

DLGNet: Hyperedge Classification through Directed Line Graphs for Chemical Reactions. - Stefano Fiorini; Giulia M. Bovolenta; Stefano Coniglio; Michele Ciavotta; Pietro Morerio; Michele Parrinello; Alessio Del Bue (CoRR, 2024)

Intramolecular and Water Mediated Tautomerism of Solvated Glycine. - Pengchao Zhang; Axel Tosello Gardini; Xuefei Xu; Michele Parrinello (J. Chem. Inf. Model., 2024)

Computing the committor with the committor to study the transition state ensemble. - Peilin Kang; Enrico Trizio; Michele Parrinello (Nat. Comput. Sci., 2024)

Systematic simulations and analysis of transition states using committor functions. - Enrico Trizio; Peilin Kang; Michele Parrinello (Nat. Comput. Sci., 2024)

Everything everywhere all at once: a probability-based enhanced sampling approach to rare events. - Enrico Trizio; Peilin Kang; Michele Parrinello (Nat. Comput. Sci., 2025)