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Polymorphic transitions in single crystals: A new molecular dynamics method

- M. Parrinello, A. Rahman
- Physics
- 1 December 1981

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this… Expand

Canonical sampling through velocity rescaling.

- G. Bussi, D. Donadio, M. Parrinello
- Chemistry, Mathematics
- The Journal of chemical physics
- 3 January 2007

The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor.… Expand

Escaping free-energy minima

- A. Laio, M. Parrinello
- Physics, Medicine
- Proceedings of the National Academy of Sciences…
- 19 August 2002

We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the… Expand

Generalized neural-network representation of high-dimensional potential-energy surfaces.

- J. Behler, M. Parrinello
- Computer Science, Medicine
- Physical review letters
- 2 April 2007

TLDR

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

- M. Bonomi, D. Branduardi, +8 authors M. Parrinello
- Computer Science, Physics
- Comput. Phys. Commun.
- 5 February 2009

TLDR

Crystal structure and pair potentials: A molecular-dynamics study

- M. Parrinello, A. Rahman
- Materials Science
- 6 October 1980

With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different… Expand

Well-tempered metadynamics: a smoothly converging and tunable free-energy method.

- A. Barducci, G. Bussi, M. Parrinello
- Physics, Materials Science
- Physical review letters
- 18 January 2008

We present a method for determining the free-energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics… Expand

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

- J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter
- Mathematics, Computer Science
- Comput. Phys. Commun.
- 15 April 2005

TLDR

The nature of the hydrated excess proton in water

- D. Marx, M. Tuckerman, J. Hutter, M. Parrinello
- Chemistry
- Nature
- 18 February 1999

Explanations for the anomalously high mobility of protons in liquid water began with Grotthuss's idea, of ‘structural diffusion’ nearly two centuries ago. Subsequent explanations have refined this… Expand

Superionic and metallic states of water and ammonia at giant planet conditions.

- C. Cavazzoni, G. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, M. Parrinello
- Chemistry, Medicine
- Science
- 1999

The phase diagrams of water and ammonia were determined by constant pressure ab initio molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 to 7000 kelvin) of… Expand

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