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DFT-calculated intrinsic reaction mechanism a, C…
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DFT calculations and proposed reaction mec…
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Reaction paths and energy barriers based on DFT calculations a ...
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1. The proposed reaction profile calculated by use …

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DFT-predicted reaction profile of the mechanism, shown exemplarily for ...
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DFT-predicted reaction profile of the mechanism, shown ex…
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DFT analysis of the reaction a, The calculated free ener…
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DFT computed reaction progress profile (Top, A); Transmetalation ...

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