Blar i NTNU Open på forfatter "Roet, Sander Johannes Simon"
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Accelerating the understanding of chemistry: with path-sampling and human understandable machine learning algorithms
Roet, Sander Johannes Simon (Doctoral theses at NTNU;2022:289, Doctoral thesis, 2022)Understanding chemistry is essential for the optimization of reactions and the development of new reactions. Chemical reactions can be investigated by simulations without wasting any precious materials or be influenced by ... -
Exchanging Replicas with Unequal Cost, Infinitely and Permanently
Roet, Sander Johannes Simon; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan (Peer reviewed; Journal article, 2022)We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance, because the replicas run ...