Molecular Simulation

The General Utility Lattice Program (<scp>GULP</scp>)

Julian D. Gale, Andrew L. Rohl · 2003 · 2.3K citations

Natural Sciences, Materials Engineering, Materials Science +16

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

David Dubbeldam, Sofı́a Calero, D. E. Ellis et al. · 2015 · 2K citations · Full text

Natural Sciences, Materials Science, Physics +17

Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures

R L McGreevy, László Pusztai · 1988 · 1.7K citations

Natural Sciences, Materials Science, Physics +14

A Leap-frog Algorithm for Stochastic Dynamics

Wilfred F. van Gunsteren, H. J. C. Berendsen · 1988 · 1.5K citations

Natural Sciences, Computer Science, Physics +11

Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions

Helmut Grubmüller, Helmut Heller, Andreas Windemuth et al. · 1991 · 695 citations · Full text

Natural Sciences, High-performance Computing, Physics +15