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physics.comp-ph2024
Graph-based Descriptors for Condensed Matter
An Wang, Gabriele C. Sosso
Computational scientists have long been developing a diverse portfolio of methodologies to characterise condensed matter systems. Most of the descriptors resulting from these effor…
physics.comp-ph2017★ 16 cited
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonpl…