Implicit solvation using the superposition approximation applied to many-atom solvents with static geometry and electrostatic dipole
Large-scale molecular aggregation of organic molecules, such as perylene diimides, is a phenomenon that continues to generate interest in the ﬁeld of solar light-harvesting. Functionalization of the molecules can lead to diﬀerent aggregate structures which in turn alter the spectroscopic properties of the molecules. To improve the next generation of perylene diimide solar cells a detailed understanding of their aggregation is necessary. A critical aid in understanding the spectroscopic properties of large-scale aggregating systems is molecular simulation. Thus development of an eﬃcient and ...
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