Recent Publications
| Knisch, A.; Falcone, B.N.; Hirst J.D., Practical guidelines for optimising free energy calculations using thermodynamic integration. Chem. Phys. Lett., 880, 142395 (2025). DOI: http://dx.doi.org/10.1016/j.cplett.2025.142395   |
| Liu, Y.; Hirst, J.D.; Ren, J.; Tang, B.; Towey, D., Chemically-aware Attention-based Multi-modal Fusion Framework for Molecular Representation Learning. Proc. 49th IEEE Intl. Conf. Computers, Software, and Applications (COMPSAC 2025), Toronto, Canada, 1828–1833 (2025). DOI: http://dx.doi.org/10.1109/COMPSAC65507.2025.00250  |
| Chaudhuri, S.; Huynh, B.C.; Amory, R.; Rogers, D.M.; Cranney, A.; Martínez-Martínez, L.A.; Macrì, T.; 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  |
| 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  |
| 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  |
| 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  |