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- W1151775498 abstract "The functionality of weakly bound organic materials, either in Nanoelectronics or in Materials Science, is known to be strongly affected by their morphology. Theoretical predictions of the underlying structure–property relationships are frequently based on calculations performed on isolated dimers, but the optimized structure of the latter may significantly differ from experimental data even when dispersion-corrected methods are used for it. Here, we address this problem on two organic crystals, namely coronene and 5,6,11,12-tetrachlorotetracene, concluding that it is caused by the absence of the surrounding monomers present in the crystal, and that it can be efficiently cured when the dimer is embedded into a general Quantum Mechanics/Molecular Mechanics (QM/MM) geometry optimization scheme. We also investigate how the size of the MM region affects the results. These findings may be helpful for the simulation of the morphology of active materials in crystalline or glassy samples." @default.
- W1151775498 created "2016-06-24" @default.
- W1151775498 creator A5085351638 @default.
- W1151775498 creator A5090465880 @default.
- W1151775498 date "2015-09-01" @default.
- W1151775498 modified "2023-10-16" @default.
- W1151775498 title "Extracting dimer structures from simulations of organic-based materials using QM/MM methods" @default.
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- W1151775498 doi "https://doi.org/10.1016/j.chemphys.2015.08.010" @default.
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