Fig. 3: Charge redistribution in organic molecules. | Nature Communications

Fig. 3: Charge redistribution in organic molecules.

From: A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer

Fig. 3

a DFT-optimized structures of C10H2 (left) and C10H\({\,}_{3}^{+}\) (right) with atom IDs. Carbon and hydrogen atoms are colored in gray and white, respectively. The dashed circle shows the cutoff radius of the left carbon atom defining its chemical environment. b shows the atomic partial charges obtained from DFT. The unscaled and scaled 3G-HDNNP charges are displayed in c, while the 4G-HDNNP charges are shown in d.

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