126 citations · 134 across the 15 of their papers we have counts for
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physics.chem-ph2017★ 1 cited
The octet rule in chemical space: Generating virtual molecules
Rafel Israels, Astrid Maaß, Jan Hamaekers
We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of dupl…
cond-mat.mtrl-sci2017★ 126 cited
ATK-ForceField: A New Generation Molecular Dynamics Software Package
Julian Schneider, Jan Hamaekers, Samuel T. Chill +5
ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python…