ArticleJournal of molecular modeling2026
Unraveling the polymorphism and optoelectronic properties of coumarin via high-throughput computational screening.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
contextCoumarin and its derivatives are privileged scaffolds in medicinal chemistry, yet their polymorphism poses significant challenges in pharmaceutical solid-form development. This work explores the crystal polymorphs and optoelectronic properties at ground state of coumarin. The crystal energy landscape of coumarin was constructed, identifying P4
methodsCrystal structures were generated using the PyXtal library across 230 space groups. High-throughput geometric optimization was performed using the universal machine learning interatomic potential DPA-3. Low-energy candidate structures were further refined via density functional theory (DFT) calculations using the Quantum ESPRESSO package with the PBE functional and DFT-D3 dispersion correction. Optical properties were derived from the complex dielectric function computed from first principles.
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