Recent Publications

Chaudhuri, S.; Huynh, B.C.; Amory, R.; Rogers, D.M.; Martínez-Martínez, L.A.; Macrì, M.; Jones, G.; Sheridan, E.; Khedkar, A.; Mineh, L.; Inzani, K.; Hirst J.D., Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing. J. Phys. Chem. Lett., 16, 8536−8545 (2025).
DOI: http://dx.doi.org/10.1021/acs.jpclett.5c01680

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Jiang, L.; Hirst, J.D.; Do, H., Interconnected morphological and electronic structure properties of the PBDB-T-2F (PM6) electron donor in bulk organic semiconductors. ACS Appl. Energ. Mat., 8, 11342–11352 (2025).
DOI: http://dx.doi.org/10.1021/acsaem.5c01492

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Blackshaw, T.M.; Davies, J.C.; Spoerer, K.T.; Hirst, J.D., Enhancing Monte Carlo tree search for retrosynthesis. J. Chem. Inf. Model., 65, 6537–6546 (2025).
DOI: http://dx.doi.org/10.1021/acs.jcim.5c00417

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Nwafor, P.; Gurung, S.; van Krimpen, P.; Schnaubert, L.; Jolley, K.; Pearman-Kanza, S.; Willoughby, C.; Hirst, J.D., AI4Green4Students: Promoting sustainable chemistry in undergraduate laboratories with an electronic lab notebook. J. Chem. Ed., 102, 2720–2731 (2025).
DOI: http://dx.doi.org/doi.org/10.1021/acs.jchemed.4c01393

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Boobier, S.; Heeley, J.; Gärtner, T.; Hirst, J.D., Interactive Knowledge-based Kernel PCA for Green Solvent Selection. ACS Sus. Chem. Eng., 13, 4349–4368 (2025).
DOI: http://dx.doi.org/10.1021/acssuschemeng.4c07974

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Guo, Z.; Zhu, H.; Yan, Z.; Lei, L.; Wang, D.; Xi, Z.; Lian, Y.; Yu, J.; Fow, K.L.; Do, H.; Hirst, J.D.; Xu, M.; Wu, T., Manipulating Adsorbed Hydrogen on Lanthanum-Modified CuO: Industrial-Current-Density CO2 Electroreduction to C2+ products or CH4. Appl. Catal. B., 364, 124839 (2025).
DOI: http://dx.doi.org/10.1016/j.apcatb.2024.124839

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