Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations
Jingbai Li, Patrick Reiser, Benjamin R. Boswell, André Eberhard, Noah Z. Burns, Pascal Friederich, Steven A. Lopez
Abstract
Photochemical reactions are widely used by academia and industry to construct complex molecular architectures<italic>via</italic>mechanisms that are often inaccessible by other means.
Topics & Concepts
PhotoisomerizationNanosecondConstruct (python library)Molecular machineComputer scienceChemistryPhotochemistryNanotechnologyMaterials sciencePhysicsCatalysisIsomerizationOrganic chemistryLaserOpticsProgramming languageMachine Learning in Materials ScienceComputational Drug Discovery Methods