143 citations · 377 across the 8 of their papers we have counts for
4 papers · 1 filter
Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances
Bastian Schaefer, Stefan Goedecker
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to u…
Minima Hopping Guided Path Search: An Efficient Method for Finding Complex Chemical Reaction Pathways
Bastian Schaefer, Stephan Mohr, Maximilian Amsler +1
The Minima Hopping global optimization method uses physically realizable molecular dynamics moves in combination with an energy feedback that guarantees the escape from any potenti…
Boron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr, Pascal Pochet, Maximilian Amsler +4
We present novel structural motifs for boron-carbon nano-cages of the stochiometries B12C48 and B12C50, based on first principle calculations. These configurations are distinct fro…
Metrics for measuring distances in configuration spaces
Ali Sadeghi, S. Alireza Ghasemi, Bastian Schaefer +3
In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The…