ArticleJournal of computational chemistry2020
fromage: A library for the study of molecular crystal excited states at the aggregate scale.
Article in Journal of computational chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Exploring the photophysics of dibenzo[Physical chemistry chemical physics : PCCP · 2026Article
- Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections.Faraday discussions · 2026Article
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Understanding the photochemistry of a crystalline push-pull norbornadiene photoswitch.Chemical science · 2026Article
- Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals.Journal of chemical theory and computation · 2026Article
- Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions.Journal of chemical theory and computation · 2025Article
- Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal.Nature communications · 2025Article
- Role of Dark States and Stokes Shift Simulations for Tetraphenylpyrazine Compared to Other Donor-Acceptor Photosensitizers.Chemphyschem : a European journal of chemical physics and physical chemistry · 2024Article
- Excited-State Intramolecular Proton Transfer Dyes with Dual-State Emission Properties: Concept, Examples and Applications.Molecules (Basel, Switzerland) · 2022Review
- Emission Quenching in Tetraphenylfuran Crystal: Why This Propeller-Shaped Molecule Does Not Emit in the Condensed Phase.Molecules (Basel, Switzerland) · 2022Article
- Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores.Chemical science · 2020Article
- fromage: A library for the study of molecular crystal excited states at the aggregate scale.Journal of computational chemistry · 2020Article
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5 authors.
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Abstract
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 characterization, 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.
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