Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach
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DOI: 10.1002/jcc.26380
Abstract: Ribulose 1,5‐bisphosphate carboxylase‐oxygenase (RuBisCO) is the main enzyme involved in atmospheric carbon dioxide (CO2) fixation in the biosphere. This enzyme catalyzes a set of five chemical steps that take place in the same active‐site within… read more here.
Keywords: based embedding; projector based; reaction; embedding approach ... See more keywords