41 citations · 43 across the 8 of their papers we have counts for
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cond-mat.mtrl-sci2022
CP2K on the road to exascale
Thomas D. Kühne, Christian Plessl, Robert Schade +1
The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the s…
physics.chem-ph2022★ 1 cited
Nuclear quantum effects on the vibrational dynamics of the water-air interface
Deepak Ojha, Andrés Henao, Frederik Zysk +1
We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The i…