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QM/MM simulations of organic phosphorus adsorption at the diaspore–water interface (2019.0)

Ganta P., Kühn O., Ahmed A.

Physical Chemistry Chemical Physics, 21 (44), 24316-24325



The available phosphorus for plants is mainly affected by the strong binding of phosphates to soil mineral surfaces. Here, we have investigated the molecular mechanisms for this binding process at the surface–water interface by QM/MM MD simulations.