1.9k citations · 2.1k across the 3 of their papers we have counts for
3 papers
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld +19
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different…
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…
Thermodynamics of Surface Defects at the Aspirin/Water Interface
Julian Schneider, Chen Zheng, Karsten Reuter
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this…