Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States
Shusen Chen, Taylor Nielson, Elayna Zalit, Bastian Bjerkem Skjelstad, Braden Borough, William J. Hirschi, Spencer Yu, David Balcells, Daniel H. Ess
Topics & Concepts
WorkflowTransition metalCatalysisLigand (biochemistry)MethaneComputer scienceChemistryMaterials scienceOrganic chemistryDatabaseBiochemistryReceptorMachine Learning in Materials ScienceCatalysis and Oxidation ReactionsElectrocatalysts for Energy Conversion