ArticleJournal of chemical theory and computation2025
Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections.Faraday discussions · 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
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3 authors.
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Abstract
Understanding excited-state processes is essential for designing new functional organic materials. Modeling excited states in organic crystals is challenging due to the need to balance localized and delocalized processes and the competition between intramolecular and intermolecular interactions. Cluster models have proven highly effective for describing weakly interacting organic crystals; however, nonperiodic calculations on periodic systems must account for mechanical and electrostatic coupling to the crystal lattice, particularly in cases of extended coordination where covalent bonds are severed, such as in organic polymers and metal-organic frameworks (MOFs). Point charge embedding is a low-cost method for incorporating long-range electrostatics, enabling the consideration of long-range interactions using Ewald embedding. Small clusters have been effective for modeling excited-state processes in MOFs, yet embedding has rarely been included in such studies. In this work, we examine some of the challenges in describing excited states in covalently connected organic crystals using ONIOM(QM:QM') embedding techniques across systems with increasing coordination: diC
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