hheenen

Pinned Repositories

ExPyRe
Execute Python Remotely
Language:Python0 0 00
lammps
Public development project of the LAMMPS MD software package
Language:C++00
model_transport_selectivity
This repository contains the code and data for the transport coupled microkinetic model to 1) simulate a minimal model for the desorption--re-adsorption--reaction and 2) The acetate selectivity mechanism also contained in https:// doi.org/10.5281/zenodo.5013854.
Language:Python00
SimSoliqTools
Tools for the analysis and post processing of (molecular dynamics) simulations of solid/liquid interfaces
Language:Python20
workflow
python workflow toolkit
Language:Python0 0 00
lammps
Public development project of the LAMMPS MD software package
Language:C++2.2k 118 1.1k1.7k
ExPyRe
Execute Python Remotely
Language:Python4 5 133
universalSOAP
heuristics to define SOAP parameters for the all chemical elements
Language:Python1 8 10
workflow
python workflow toolkit
Language:Python31 9 15618

hheenen's Repositories

hheenen/SimSoliqTools
Tools for the analysis and post processing of (molecular dynamics) simulations of solid/liquid interfaces
Language:Python20
hheenen/ExPyRe
Execute Python Remotely
Language:Python0 0 00
hheenen/lammps
Public development project of the LAMMPS MD software package
Language:C++00
hheenen/model_transport_selectivity
This repository contains the code and data for the transport coupled microkinetic model to 1) simulate a minimal model for the desorption--re-adsorption--reaction and 2) The acetate selectivity mechanism also contained in https:// doi.org/10.5281/zenodo.5013854.
Language:Python00
hheenen/workflow
python workflow toolkit
Language:Python0 0 00