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Microstructure of Celgard® PP1615 Lithium-Ion Battery Separator
(2018)Binarized SEM image stack of Celgard® PP1615 separator microstructure. Data set dimensions are 1300 x 650 x 500 pixels with an isotropic voxel size of 10 nm and a total volume of 422.5 µm^3.Dataset -
Training Set for the Prediction of Partial Charges
(2018)Parametrization of small organic molecules for classical molecular dynamics simulations is not trivial. The vastness of the chemical space makes approaches using building blocks challenging. The most common approach is therefore an invidual parametriza- tion of each compound by deriving partial charges from semi-empirical or ab initio calculations and inheriting the bonded and van der Waals (Lennard-Jones) parameters from a biomolecular ...Dataset -
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