1 citations · 1 across the 3 of their papers we have counts for
3 papers
Can DFT-trained neural network potentials reproduce structure, solvation, and water-exchange properties in aqueous magnesium solutions?
Sebastian Falkner, Pablo Montero de Hijes, Christoph Dellago +1
Magnesium ions play an essential role in many biological processes but remain challenging to model in biomolecular simulations. Despite considerable scientific effort, classical fo…
An Always-Accepting Algorithm for Transition Path Sampling
Magdalena Häupl, Sebastian Falkner, Peter G. Bolhuis +2
We present a one-way shooting algorithm for transition path sampling that accepts every proposed trajectory, yet samples the correct transition path ensemble for systems with overd…
Non-Markovian dynamics in ice nucleation
Pablo Montero de Hijes, Sebastian Falkner, Christoph Dellago
In simulation studies of crystallisation, the size of the largest crystalline nucleus is often used as a reaction coordinate to monitor the progress of the nucleation process. Here…