ArticleChemical science2023
A theoretical framework for the design of molecular crystal engines.
Article in Chemical science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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Who cites it
8 citing papers in PubMed.
- Mechanistic Insight Into the Polymorph-Dependent Photosalient Effect of a White Light or Two-Photon Activated Photoreactive Molecular Salt.Angewandte Chemie (International ed. in English) · 2026Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation.Nature communications · 2025Article
- Synergistic Photomagnetic and Photomechanical Dynamics in a Dysprosium-Based Smart Molecule.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Light-Triggered Disassembly of Peptide Nanostructures.Chembiochem : a European journal of chemical biology · 2025Article
- Taming Tautomerism in Organic Crystal Structure Prediction.Journal of the American Chemical Society · 2025Article
- Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Photomechanical molecular crystals have garnered attention for their ability to transform light into mechanical work, but difficulties in characterizing the structural changes and mechanical responses experimentally have hindered the development of practical organic crystal engines. This study proposes a new computational framework for predicting the solid-state crystal-to-crystal photochemical transformations entirely from first principles, and it establishes a photomechanical engine cycle that quantifies the anisotropic mechanical performance resulting from the transformation. The approach relies on crystal structure prediction, solid-state topochemical principles, and high-quality electronic structure methods. After validating the framework on the well-studied [4 + 4] cycloadditions in 9-methyl anthracene and 9-
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.