Classifying soft self-assembled materials via unsupervised machine learning of defects

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

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 25K citations · Full text

Massively-parallel Computing, Engineering, Computational Biology +12

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 17.5K citations · Full text

Engineering, Canonical Distribution, New Molecular Dynamics +17

LIII. <i>On lines and planes of closest fit to systems of points in space</i>

Karl Pearson · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science · 1901 · 11.4K citations

Integral Geometry, Geometric Modeling, Discrete Geometry +10

Analysis of a complex of statistical variables into principal components.

H. Hotelling · Journal of Educational Psychology · 1933 · 9.3K citations

Multidimensional Analysis, Biostatistics, Statistical Inference +4