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7 January 2026

Bottom-Up Vibrational Spectroscopy Strategy Wins Award at IOCPS 2025

Bottom-Up Vibrational Spectroscopy Strategy Wins Award at IOCPS 2025

CICECO - Institute of Materials of Aveiro researcher Catarina F. Araújo, from the Chemistry Department of the University of Aveiro, was awarded the Best Oral Presentation Award at the 3rd International Online Conference on Polymer Science (IOCPS 2025) under the theme “Polymer Science and Technology: When Progress Meets Sustainability and Reliability.”

The awarded contribution presented a methodological advance in polymer science by addressing the determination of crystal structures when single crystals are not available.

The work proposes a bottom-up strategy that integrates vibrational spectroscopy with density functional theory (DFT) calculations to extract structural information directly from experimental spectral data.

By analysing characteristic vibrational fingerprints, the approach provides constraints on polymer chain conformation and intermolecular organisation within crystalline domains.

This information enables the early elimination of incompatible conformations and supramolecular architectures, thereby narrowing the set of candidate structures that proceed to three-dimensional structural refinement based on powder diffraction data. The strategy contributes to improving the reliability and efficiency of polymer structure determination workflows.

The methodology results from a collaboration between the Sustainable Polymers Research Group, coordinated by Andreia F. Sousa, and the Computational Spectroscopy Lab+, led by Paulo Ribeiro-Claro and Mariela Nolasco.

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