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Computational Details of the QM/MM BOMD Simulations

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Photoinduced Molecular Dynamics in Solution

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Abstract

The optimized geometry of PtPOP in its ground electronic state (S\(_0\)) was placed in a cubic simulation box with side length of 35 Å containing TIP4P [1] water molecules at a density of 1 g/cm\(^3\) pre-equilibrated in the NVT ensemble at 300 K.

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Authors and Affiliations

  1. Science Institute of the University of Iceland, Reykjavík, Iceland

    Dr. Gianluca Levi

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  1. Dr. Gianluca Levi
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Correspondence to Gianluca Levi .

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Levi, G. (2019). Computational Details of the QM/MM BOMD Simulations. In: Photoinduced Molecular Dynamics in Solution. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-030-28611-8_10

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