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Mass-zero constrained molecular dynamics for electrostatic interactions
<p>Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems.... -
Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests... -
Yamdb - Yet Another Materials DataBase
Yamdb (Yet Another Materials Database/YAMl materials DataBase) is a Python library providing thermophysical properties of liquid metals and molten salts in an easily accessible... -
Goma - using Yamdb material databases from the commandline
Goma (GO MAterials database) is a program enabling command line access to the YAML files distributed with Yamdb. It implements the equations necessary to...
