2 papers
cond-mat.mtrl-sci2020
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning
Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi +1
By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand…
physics.comp-ph2018
Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited
Efrem Braun, S. Mohamad Moosavi, Berend Smit
The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the equipartition theore…