Michele Parrinello

Affiliations:
  • University of Lugano, Switzerland


According to our database1, Michele Parrinello authored at least 13 papers between 2000 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2023
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings.
Proceedings of the Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, 2023

2022
Characterizing metastable states with the help of machine learning.
CoRR, 2022

2020
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug.
J. Comput. Chem., 2020

2019
A microscopic description of acid-base equilibrium.
CoRR, 2019

2011
A chirality-based metrics for free-energy calculations in biomolecular systems.
J. Comput. Chem., 2011

2010
The delta-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics.
Proceedings of the International Conference on Computational Science, 2010

2009
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.
J. Comput. Chem., 2009

PLUMED: A portable plugin for free-energy calculations with molecular dynamics.
Comput. Phys. Commun., 2009

Fernbach award.
Proceedings of the ACM/IEEE Conference on High Performance Computing, 2009

2008
Stochastic thermostats: comparison of local and global schemes.
Comput. Phys. Commun., 2008

2005
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.
Comput. Phys. Commun., 2005

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles.
Comput. Phys. Commun., 2005

2000
Simulating complex systems without adjustable parameters.
Comput. Sci. Eng., 2000


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