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- W3204103223 abstract "<p>The study of photoexcitations in molecular aggregates faces the twofold problem of the increased computational cost associated with excited states and the complexity of the interactions among the constituent monomers. A mechanistic investigation of these processes requires the analysis of the intermolecular interactions, the effect of the environment, and 3D arrangements or crystal packing on the excited states. A considerable number of techniques have been tailored to navigate these obstacles, however they are usually restricted to in-house codes and thus require a disproportionate effort to adopt by researchers approaching the field. Herein we present the FRamewOrk for Molecular AGgregate Excitations (fromage), which implements a collection of such techniques in a Python library complemented with ready-to-use scripts. The program structure is presented and the principal features available to the user are described: geometrical analysis, exciton characterisation and a variety of ONIOM schemes. Each is illustrated by examples of diverse organic molecules in condensed phase settings. The program is available at https://github.com/Crespo-Otero-group/fromage.</p>" @default.
- W3204103223 created "2021-10-11" @default.
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- W3204103223 date "2019-09-10" @default.
- W3204103223 modified "2023-09-24" @default.
- W3204103223 title "Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale" @default.
- W3204103223 doi "https://doi.org/10.26434/chemrxiv.9786041.v1" @default.
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