Computational chemistry

A multitude of spins

Accurately representing molecules with many coupled unpaired electrons is currently impossible using conventional electronic-structure theories. Now, using a recently developed approach, the near-exact quantum wavefunction of the highly complex Mn4CaO5 cluster of photosystem II has been calculated.

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Figure 1: Structure of the Mn4CaO5 core of photosystem II.

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Correspondence to Jeremy N. Harvey.

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Harvey, J. A multitude of spins. Nature Chem 5, 643–644 (2013). https://doi.org/10.1038/nchem.1719

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