Prediction-Led Discovery of Functional Molecular Organic Crystals

Add to your list(s) Download to your calendar using vCal

• Prof Graeme Day, University of Southampton
• Tuesday 26 November 2024, 15:15-16:15
• Pfizer Lecture Theatre, Department of Chemistry.

If you have a question about this talk, please contact David Madden.

RSC 2023 Corday-Morgan Prize Winner

The seminar will explore the application of crystal structure prediction (CSP) methods to the inverse design of crystalline molecular materials with targeted properties. There has been impressive recent progress in computational methods for predicting crystal structures from first principles, making use of efficient methods for exploring energy landscapes coupled with accurate evaluations of the stability of computer-generated crystal structures [1]. Given these advances, there is a current focus on how to make the best use of CSP to identify the most promising molecules to deliver a desired property. Our goal is to build a computational framework that integrates structure prediction, property prediction and methods to explore the chemical space of possible molecules [2]. Examples from the area of porous materials will demonstrate how computation-led research has resulted in the discovery of unusual materials with extraordinary properties. [3, 4] We are also developing how these computational methods will interact with automation in the materials chemistry lab, where promising molecules are screened to realise predicted structures [5, 6], with a long-term aim of closed-loop materials discovery.

[1] Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes, Taylor, C. R., Butler, P. W. V., and Day, G. M., Faraday Discussions, https://doi.org/10.1039/D4FD00105B (2024);

[2] Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery, Cheng, C. Y. and Day, G. M., Chemical Science, 11, 4922 (2020);

[3] Pulido, A., Chen, L., Kaczorowski, T., Holden, D., Little, M. A., Chong, S. Y., Slater, B. J., McMahon, D. P., Bonillo, B., Stackhouse, C., Stephenson, A., Kane, C. M., Clowes, R., Hasell, T., Cooper, A. I. and Day, G. M., Nature, 543, 657 (2017);

[4] Porous isoreticular non-metal organic frameworks, O’Shaughnessy, M., Glover, J., Hafizi, R, Barhi,M., Clowes, R, Chong, S. Y., Argent, S. P., Day, G. M. and Cooper, A. I., Nature 630, 102–108 (2024);

[5] Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights, Cui, P., McMahon, D. P., Spackman, P. R., Alston, B. M., Little, M. A., Day, G. M. and Cooper, A. I., Chemical Science, 10, 9988 (2019);

[6] Modular, multi-robot integration of laboratories: an autonomous workflow for solid-state chemistry, Lunt, A. M., Fakhruldeen, H., Pizzuto, G., Longley, L., White, A., Rankin, N., Clowes, R., Alston, B., Gigli, L, Day, G.. M., Cooper, A. I. and Chong, S. Y., Chemical Science, 15, 2456-2463 (2024).

This talk is part of the Physical Chemistry Research Interest Group series.

This talk is included in these lists:

• All Talks (aka the CURE list)
• Department of Chemistry
• Featured lists
• Pfizer Lecture Theatre, Department of Chemistry
• Physical Chemistry Research Interest Group
• School of Physical Sciences

Note that ex-directory lists are not shown.