Michele Parrinello

21 papers A* 2A 1Misc 1Journal 17
YearRankTypeTitle / Venue / Authors
2025 J jnl
Everything everywhere all at once: a probability-based enhanced sampling approach to rare events.
Nat. Comput. Sci.
Enrico Trizio, Peilin Kang, Michele Parrinello
2024 J jnl
Computing the committor with the committor to study the transition state ensemble.
Nat. Comput. Sci.
Peilin Kang, Enrico Trizio, Michele Parrinello
2024 J jnl
DLGNet: Hyperedge Classification through Directed Line Graphs for Chemical Reactions.
CoRR
Stefano Fiorini, Giulia M. Bovolenta, Stefano Coniglio, Michele Ciavotta, Pietro Morerio, Michele Parrinello, Alessio Del Bue
2024 A* conf
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach.
NeurIPS
Timothée Devergne, Vladimir Kostic, Michele Parrinello, Massimiliano Pontil
2024 J jnl
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach.
CoRR
Timothee Devergne, Vladimir Kostic, Michele Parrinello, Massimiliano Pontil
2024 J jnl
Intramolecular and Water Mediated Tautomerism of Solvated Glycine.
J. Chem. Inf. Model.
Pengchao Zhang, Axel Tosello Gardini, Xuefei Xu, Michele Parrinello
2024 J jnl
Systematic simulations and analysis of transition states using committor functions.
Nat. Comput. Sci.
Enrico Trizio, Peilin Kang, Michele Parrinello
2023 A* conf
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings.
NeurIPS
John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil
2023 J jnl
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings.
CoRR
John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil
2022 J jnl
Characterizing metastable states with the help of machine learning.
CoRR
Pietro Novelli, Luigi Bonati, Massimiliano Pontil, Michele Parrinello
2020 J jnl
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug.
J. Comput. Chem.
Fortuna Ponte, GiovanniMaria Piccini, Emilia Sicilia, Michele Parrinello
2019 J jnl
A microscopic description of acid-base equilibrium.
CoRR
Emanuele Grifoni, GiovanniMaria Piccini, Michele Parrinello
2011 J jnl
A chirality-based metrics for free-energy calculations in biomolecular systems.
J. Comput. Chem.
Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, Michele Parrinello
2010 Misc conf
The delta-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics.
ICCS
Michele Ceriotti, Michele Parrinello
2009 A conf
Fernbach award.
SC
Roberto Car, Michele Parrinello
2009 J jnl
PLUMED: A portable plugin for free-energy calculations with molecular dynamics.
Comput. Phys. Commun.
Massimiliano Bonomi, Davide Branduardi, Giovanni Bussi, Carlo Camilloni, Davide Provasi, Paolo Raiteri, Davide Donadio, Fabrizio Marinelli, Fabio Pietrucci, Ricardo A. Broglia, Michele Parrinello
2009 J jnl
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.
J. Comput. Chem.
Massimiliano Bonomi, Alessandro Barducci, Michele Parrinello
2008 J jnl
Stochastic thermostats: comparison of local and global schemes.
Comput. Phys. Commun.
Giovanni Bussi, Michele Parrinello
2005 J jnl
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.
Comput. Phys. Commun.
Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, Jürg Hutter
2005 J jnl
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles.
Comput. Phys. Commun.
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
2000 J jnl
Simulating complex systems without adjustable parameters.
Comput. Sci. Eng.
Michele Parrinello