Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2016

Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases

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hal-01358922 , version 1 (01-09-2016)

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Lorenzo Tenti, Daniel Maynau, Celestino Angeli, Carmen J Calzado. Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases . Physical Chemistry Chemical Physics, 2016, 18, pp.18365-18380. ⟨10.1039/C6CP03234F⟩. ⟨hal-01358922⟩
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