Michele Parrinello

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

Natural Sciences, Chemistry, Physics +15

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

Natural Sciences, Materials Science, Physics +15

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

Joost VandeVondele, Matthias Krack, Fawzi Mohamed et al. · Computer Physics Communications · 2005 · 5.7K citations · Full text

Natural Sciences, Chemistry, Physics +14

Escaping free-energy minima

Alessandro Laio, Michele Parrinello · Proceedings of the National Academy of Sciences · 2002 · 5.7K citations · Full text

Natural Sciences, Chemistry, Physics +17