59 citations · 116 across the 3 of their papers we have counts for
3 papers
Chemistrees: data driven identification of reaction pathways via machine learning
Sander Roet, Christopher David Daub, Enrico Riccardi
We propose a supervised machine learning algorithm, decision trees, to analyze molecular dynamics output. The approach aims to identify the predominant geometric features which cor…
Field exposed water in a nanopore: liquid or vapour?
Dusan Bratko, Christopher D. Daub, Alenka Luzar
We study the behavior of ambient temperature water under the combined effects of nanoscale confinement and applied electric field. Using molecular simulations we analyze the thermo…
Water-mediated ordering of nanoparticles in electric field
Dusan Bratko, Christopher D. Daub, Alenka Luzar
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this…