39 citations · 39 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2021★ 39 cited
Automated construction of quantum-classical hybrid models
Christoph Brunken, Markus Reiher
We present a protocol for the fully automated construction of quantum mechanical-(QM)-classical hybrid models by extending our previously reported approach on self-parametrizing sy…
physics.chem-ph2019
Self-Parametrizing System-Focused Atomistic Models
Christoph Brunken, Markus Reiher
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to t…