Elastic constants and statistical ensembles in molecular dynamics

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

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

Natural Sciences, Chemistry, Physics +15

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

Dynamical Theory of Crystal Lattices

Max Born, Kun Huang, M. Lax · American Journal of Physics · 1955 · 10.6K citations

Natural Sciences, Physics, Condensed Matter Physics +9

A molecular dynamics method for simulations in the canonical ensemble

Shūichi Nosé · Molecular Physics · 1984 · 10.1K citations

Natural Sciences, Chemistry, Physics +15