Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions.
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DOI: 10.1002/jcc.26861
Abstract: Today's demand for precisely predicting chemical reactions from first principles requires research to go beyond Gibbs' free energy diagrams and consider other effects such as concentrations and quantum tunneling. The present work introduces overreact, a… read more here.
Keywords: chemistry; overreact silico; chemical reactions; gas phase ... See more keywords