Discovering chemical reaction pathways using accelerated molecular dynamics simulations and network analysis tools – Application to oxidation induced decomposition of ethylene carbonate
Hirotoshi Hirai, Ryosuke Jinnouchi
Topics & Concepts
EthyleneDecompositionMolecular dynamicsChemistryBiological systemEthylene carbonateIntuitionChemical decompositionReaction mechanismComputer scienceComputational chemistryOrganic chemistryPhysical chemistryCatalysisBiologyElectrodeElectrolytePhilosophyEpistemologyMachine Learning in Materials ScienceComputational Drug Discovery MethodsCO2 Reduction Techniques and Catalysts