Molecular simulation of natural gas transport and storage in shale rocks with heterogeneous nano-pore structures

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 43.6K citations

Engineering, Fast Parallel Algorithms, Parallel Programming +6

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 30.3K citations · Full text

Vibronic Interaction, Thermodynamic Modelling, Engineering +13

Stochastic Relaxation, Gibbs Distributions, and the Bayesian Restoration of Images

Stuart Geman, Donald Geman · IEEE Transactions on Pattern Analysis and Machine Intelligence · 1984 · 17.9K citations

Engineering, Bayesian Restoration, Markov Chain Monte Carlo +17

<i>Understanding Molecular Simulation: From Algorithms to Applications</i>

Daan Frenkel, Berend Smit, Mark A. Ratner · Physics Today · 1997 · 5.1K citations

Computer Simulators, Engineering, Physics +11

Fast Mass Transport Through Sub-2-Nanometer Carbon Nanotubes

Jason K. Holt, Hyung Gyu Park, Yinmin Wang et al. · Science · 2006 · 2.9K citations

Engineering, Nanoporous Material, Porous Membrane +18