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physics.chem-ph2021
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström +1
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and repro…
physics.chem-ph2019★ 68 cited
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö +4
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the perfo…