Michele Parrinello

Research interests

Publications

• Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint

  Annual Review of Physical Chemistry · 2016 · 10.1146/annurev-physchem-040215-112229

• Metadynamics

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 10.1002/wcms.31

• PLUMED: A portable plugin for free-energy calculations with molecular dynamics

  Computer Physics Communications · 2009 · https://doi.org/10.1016/j.cpc.2009.05.011

• Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

  Physical Review Letters · 2008 · 10.1103/physrevlett.100.020603

• Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

  Physical Review Letters · 2007 · 10.1103/physrevlett.98.146401

• Canonical sampling through velocity rescaling

  The Journal of Chemical Physics · 2007 · https://doi.org/10.1063/1.2408420

• Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics

  The Journal of Physical Chemistry B · 2005 · 10.1021/jp054359r

• Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

  Computer Physics Communications · 2005 · https://doi.org/10.1016/j.cpc.2004.12.014

• Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

  Physical Review Letters · 2003 · 10.1103/physrevlett.90.238302

• The nature and transport mechanism of hydrated hydroxide ions in aqueous solution

  Nature · 2002 · 10.1038/nature00797

• Escaping free-energy minima

  Proceedings of the National Academy of Sciences · 2002 · https://doi.org/10.1073/pnas.202427399

• Autoionization in Liquid Water

  Science · 2001 · 10.1126/science.1056991

• The nature of the hydrated excess proton in water

  Nature · 1999 · 10.1038/17579

• The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

  Theoretical Chemistry Accounts · 1999 · 10.1007/s002140050523

• Water Molecule Dipole in the Gas and in the Liquid Phase

  Physical Review Letters · 1999 · 10.1103/physrevlett.82.3308

• A hybrid Gaussian and plane wave density functional scheme

  Molecular Physics · 1997 · 10.1080/00268979709482119

• On the Quantum Nature of the Shared Proton in Hydrogen Bonds

  Science · 1997 · 10.1126/science.275.5301.817

• Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water

  The Journal of Physical Chemistry · 1995 · 10.1021/j100016a003

• Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

  The Journal of Chemical Physics · 1995 · 10.1063/1.469654

• ‘‘Ab initio’’ liquid water

  The Journal of Chemical Physics · 1993 · 10.1063/1.465574

• Unified Approach for Molecular Dynamics and Density-Functional Theory

  Physical Review Letters · 1985 · https://doi.org/10.1103/physrevlett.55.2471

• Study of an F center in molten KCl

  The Journal of Chemical Physics · 1984 · 10.1063/1.446740

• Strain fluctuations and elastic constants

  The Journal of Chemical Physics · 1982 · 10.1063/1.443248

• Polymorphic transitions in single crystals: A new molecular dynamics method

  Journal of Applied Physics · 1981 · https://doi.org/10.1063/1.328693

• Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

  Physical Review Letters · 1980 · 10.1103/physrevlett.45.1196

Current projects

No projects listed.