计算化学：众多的自旋 - Suppr

Computational chemistry: a multitude of spins.

作者信息

Harvey Jeremy N

出版信息

Nat Chem. 2013 Aug;5(8):643-4. doi: 10.1038/nchem.1719.

DOI:10.1038/nchem.1719

PMID:23881490

Abstract

摘要

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Computational chemistry: a multitude of spins.

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本文引用的文献

Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

Nat Chem. 2013 Aug;5(8):660-6. doi: 10.1038/nchem.1677. Epub 2013 Jun 9.

Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters.

Nat Chem. 2013 Apr;5(4):293-9. doi: 10.1038/nchem.1578. Epub 2013 Mar 3.

Modeling near-edge fine structure X-ray spectra of the manganese catalytic site for water oxidation in photosystem II.

J Am Chem Soc. 2012 Oct 17;134(41):17157-67. doi: 10.1021/ja306794p. Epub 2012 Oct 3.

Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å.

Nature. 2011 May 5;473(7345):55-60. doi: 10.1038/nature09913. Epub 2011 Apr 17.

Local explicitly correlated coupled-cluster methods: efficient removal of the basis set incompleteness and domain errors.

J Chem Phys. 2009 Jun 28;130(24):241101. doi: 10.1063/1.3160675.

A structure-consistent mechanism for dioxygen formation in photosystem II.

Chemistry. 2008;14(27):8290-302. doi: 10.1002/chem.200800445.

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Computational chemistry: a multitude of spins.

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