Publications

List of Publications

The links below take you to the COSMOS page for the paper. DOIs on these pages are linked to the appropriate journal entry page.

• Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves, S. L. Jackson, A. W. Prentice, L. Bertram, L. Hutton, N. Kotsina, C. Brahms, C. Sparling, J. C. Travers, A. Kirrander, M. J. Paterson and D. Townsend, Nat. Commun., 2025, 16, 9986
• A new form of particle number conserving fermionic coherent states for electronic structure theory and electron dynamics, D. V. Shalashilin, D. V. Makhov, J. Chem. Phys. 2025, 163, 131102
• The Singlet–Triplet Gap of Pyruvic Acid, E. M. Burrow, J. Carmona-García, C. J. Clarke, B. F. E. Curchod and J. R. R. Verlet, J. Am. Chem. Soc. 2025, 147, 41, 36987–36991
• Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging. A. E. Green, K. Chen, S. Bhattacharyya, F. Allum, S. Usenko, M. N. R. Ashfold, T. M. Baumann, K. D. Borne, M. Brouard, M. Burt, B. F. E. Curchod, B. Erk, R. J. G. Forbes, L. M. Ibele, R. A. Ingle, H. V. Sa Lam, X. Li, K. Lin, T. Mazza, J. W. McManus, M. Meyer, T. Mullins, J. P. Figueira Nunes, D. E. Rivas, A. Roerig, A. Rouzée, P. Schmidt, J. Searles, B. Senfftleben, H. Stapelfeldt, R. M. P. Tanyag, F. Trinter, A. S. Venkatachalam, E. Wang, E. M. Warne, P. M. Weber, T. J. A. Wolf, T. Jahnke, A. Rudenko, R. Boll and D. Rolles, J. Am. Chem. Soc. 2025, 147, 41, 37133–37143
• Benchmarking Electronic-Structure Methods for the Description of Dark Transitions in Carbonyls at and Beyond the Franck–Condon Point, J. Bone, J. Carmona-García, D. Hollas, and B. F. E. Curchod, J. Phys. Chem. A, 2025, 129, 9355−9367
• Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics, S. Gómez, P. Vindel-Zandbergen, D. Farkhutdinova, and L. González, J. Chem. Theory Comput. 2025, 21, 8634−8649
• Machine learning for nonadiabatic molecular dynamics: best practices and recent progress, C. Müller, Š. Sršeň, B. Bachmair, R. Crespo-Otero, J. Li, S. Mausenberger, M. Pinheiro, Jr, G. Worth, S. A. Lopez and J. Westermayr, Chem. Sci., 2025,16, 17542-17567
• Is there anybody out there? Ultrafast Rydberg–valence interactions in the photodissociation of trimethylamine. D. J. Hughes, A. W. Prentice, L. Bertram, R. T. Chapman, L. Craciunescu, D. A. Horke, P. Krüger, M. A. Parkes, H. J. Thompson, E. Springate, J. O. F. Thompson, Y. Zhang, A. Kirrander, M. J. Paterson, and R. S. Minns. J. Chem. Phys., 2025, 163, 074306
• Triplets in the cradle: ultrafast dynamics in a cyclic disulfide, J. Merrick, L. Hutton, J. C. Cooper, C. Vallance and A. Kirrander, Phys. Chem. Chem. Phys., 2025, 27, 19192
• Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics, M. Mallo, S. Gómez-Carrascoa and S. Gómez. Phys. Chem. Chem. Phys., 2025, 27, 17770–17778
• Tethered Gaussian wavepackets for quantum dynamics simulations: Sticking together for better convergence, L. Cruz-Rodriguez and S. Habershon, J. Chem. Phys., 2025, 163, 024127
• The strong-field control of IBr photodissociation re-visited, C. Sanz-Sanz and G. A. Worth, Phys. Chem. Chem. Phys., 2025, 27, 16428
• Ultrafast ring-opening dynamics of 1,2-dithiane following ultraviolet absorption, P. A. Robertson, J. Merrick, D. Heathcote, M. S. Robinson, A. Butler, Y. Biddick, J. F. P. Nunes, C. Rankine, Z. Liu, S. F. Arrowsmith, J. O. F. Thompson, M. N. Murty, R. Chapman, E. Springate, E. A. Anderson, A. Kirrander and C. Vallance, Chem. Phys. Lett., 2025, 871, 142095
• Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics, L. L. E. Cigrang, B. F. E. Curchod, R. A. Ingle, A. Kelly, J. R. Mannouch, D. Accomasso, A. Alijah, M. Barbatti, W. Chebbi, N. Došlić, E. C. Eklund, S. Fernandez-Alberti, A. Freibert, L. González, G. Granucci, F. J. Hernández, J. Hernández-Rodríguez, A. Jain, J. Janoš, I. Kassal, A. Kirrander, Z. Lan, H. R. Larsson, D. Lauvergnat, B. Le Dé, Y. Lee, N. T. Maitra, S. K. Min, D. Peláez, D. Picconi, Z. Qiu, U. Raucci, P. Robertson, E. Sangiogo Gil, M. Sapunar, P. Schürger, P. Sinnott, S. Tretiak, A. Tikku, P. Vindel-Zandbergen, G. A. Worth, F. Agostini, S. Gómez, L. M. Ibele and A. Prlj, J. Phys. Chem. A, 2025, 129, 7023−7050
• Rules of triplet state electron impact neutral dissociation in plasma from molecular dynamics simulations and an electrophore model, R. Brook, O. Bramley, D. V. Makhov, A. Nelson, G. Armstrong, J. Yong, E. Saunders, J. de Viggiani, J. Tennyson and D. V. Shalashilin, J. Vac. Sci. Technol. Jul/Aug 2025, A, 43(4)
• On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction, P. Schürger, Y. Lassmann, F. Agostini, B. F. E. Curchod, J. Chem. Phys. 2025, 162, 196101
• DONKEY: A Flexible and Accurate Algorithm for Clustering, J. Kára, K. Acheson, and A. Kirrander, J. Chem. Theory Comput. 2025, 21, 12, 5789–5802
• Capturing Ultrafast Spin Dynamics in Single-Molecule Magnets Using Femtosecond X‑ray Emission Spectroscopy, K. Barlow, R. Phelps, J. Eng, R. A. Ingle, D. Khakhulin, M. Biednov, S. P. Dutta, Y. Jiang, F. A. Lima, V. Tiwari, C. Milne, T. Katayama, M. Coletta, E. K. Brechin, T. J. Penfold and J. O. Johansson, J. Phys. Chem. Lett. 2025, 16, 4148−4154
• Photoexcited dynamics of the valence states of norbornadiene, J. C. Cooper, C. Y. Z. Brown, J. Kára, and A. Kirrander, J. Chem. Phys., 2025, 162, 094102
• Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations, J. Janoš, P. Slavíček and B. F. E. Curchod, Acc. Chem. Res. 2025, 58, 2, 261–270
• Revealing the reaction path of UVC bond rupture in cyclic disulfides with ultrafast x-ray scattering, L. Ma, W. Du, H. Yong, B. Stankus, J. M. Ruddock, A. Moreno Carrascosa, N. Goff, Y. Chang, N. Zotev, D. Bellshaw, T. J. Lane, M. Liang, S. Boutet, S. Carbajo, J. S. Robinson, J. E. Koglin, M. P. Minitti, A. Kirrander, T. I. Sølling, and P. M. Weber, Sci. Adv., 2025, 11, 3, eadp9175
• Assessing Nonadiabatic Dynamics Methods in Long Timescales, S. Mukherjee, Y. Lassmann, R. S. Mattos, B. Demoulin, B. F. E. Curchod and M. Barbatti, J. Chem. Theory Comput. 2025, 21, 1, 29–37
• Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules, M. Garrow, L. Bertram, A. Winter, A. W. Prentice, S. W. Crane, P. D. Lane, S. J. Greaves, M. J. Paterson, A. Kirrander and Dave Townsend, Commun. Chem., 2025, 8, 7
• Electronic structure of norbornadiene and quadricyclane, J. C. Cooper and A. Kirrander, Phys. Chem. Chem. Phys., 2025,27, 3089-3101
• Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra, T. J. Penfold and B. F. E. Curchod, J. Phys. Chem. A, 2024, 128, 50, 10826–10836
• XFEL SASE pulses can enhance time-dependent observables, E. M. Liane, M. Simmermacher, P. M. Weber and A. Kirrander, J. Phys. B: At. Mol. Opt. Phys., 2024, 57, 23, 235605
• Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence; S. Kuila, H. Miranda-Salinas, J. Eng, C. Li, M. R. Bryce, T. J. Penfold and A. P. Monkman, chemrXiv
• Integrated computational and experimental design of fluorescent heteroatom-functionalised maleimide derivatives, J. E. Barker, G. W. Richings, Y. Xie, J. Y. Rho, C. T. J. Ferguson, R. K. O’Reilly and Scott Habershon, Chem. Sci., 2024, 15, 46, 19400
• Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost, J. Janoš, P. Slavíček and B. F. E. Curchod, J. Phys. Chem. Lett., 2024, 15, 42, 10614
• ATMOSPEC−A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds, D. Hollas and B. F. E. Curchod, J. Phys. Chem. A 2024, 128, 39, 8580–8590
• Conformational Control of Donor–Acceptor Molecules Using Non-covalent Interactions, S. Ahmad, J. Eng and T. J. Penfold, J. Phys. Chem. A, 2024, 128, 38, 8035
• Towards the accurate simulation of multi-resonance emitters using mixed-reference spin-flip time-dependent density functional theory, S. Ahmad, J. Eng and T. J. Penfold, Org. Electron., 2024, 135 107138
• Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra; C. Middleton, B. F. E. Curchod and T. J. Penfold, chemrXiv
• Modeling Photodissociation: Quantum Dynamics Simulations of Methanol, L. L. E. Cigrang and G. A. Worth, J. Phys. Chem. A, 2024, 128, 36, 7546
• Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime, R. Brook, C. Symonds and D. V. Shalashilin, J. Chem. Phys., 2024, 161, 6, 064102
• Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry, B. F. E. Curchod and A. J. Orr-Ewing, J. Phys. Chem. A., 2024, 128, 32, 6613
• On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory, J. Phys. Chem. A, 2024, 128, 27, 5314
• Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals, E. M. Liane, M. Simmermacher and A. Kirrander, J. Phys. B: At. Mol. Opt. Phys., 2024, 57, 14, 145602
• Machine-learning strategies for the accurate and efficient analysis of x-ray spectroscopy, T. J. Penfold, L. Watson, C. Middleton, T. David, S. Verma, T. Pope, J. Kaczmarek and C. Rankine, Mach. Learn.: Sci. Technol., 2024, 5, 2, 021001
• Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone, L. Hutton, A. Moreno Carrascosa, A. W. Prentice, M. Simmermacher, J. E. Runeson, M. J. Paterson and A. Kirrander, J. Chem. Phys., 2024, 160, 204307
• Synthesis, Photophysical and Electronic Properties of a D-π-A Julolidine-Like Pyrenyl-o-Carborane, J. Krebs, L. Brändler, I. Krummenacher, A. Friedrich, H. Braunschweig, M. Finze, B. F. E. Curchod and T. B. Marder, Chem. Eur. J., 2024, 30, 41, e202401704 -Tracking nuclear motion in single-molecule magnets using femtosecond X-ray absorption spectroscopy, K. Barlow, R. Phelps, J. Eng, T. Katayama, E. Sutcliffe, M. Coletta, E. K. Brechin, T. J. Penfold and J. O. Johansson, Nature Comms., 2024, 15:4043
• Prediction through quantum dynamics simulations: Photo-excited cyclobutanone; O Bennett, A Freibert, K. E. Spinlove and G. A. Worth, J. Chem. Phys., 2024, 160, 17, 174305
• Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations; D. V. Makhov, L. Hutton, A. Kirrander and D. Shalashilin, J. Chem. Phys., 2024, 160, 16, 164310
• The Photochemistry of Rydberg Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics; J. Eng, C. Rankine and T. Penfold, J. Chem. Phys., 2024, 160, 15, 154301
• Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective; J. Janoš, J. P. Figueira Nunes, D. Hollas, P. Slavíček and B. F. E. Curchod, J. Chem. Phys., 2024, 160, 14, 144305
• Extracting the electronic structure signal from X-ray and electron scattering in the gas phase; T. Northey, A. Kirrander and P. M. Weber, J. Synchrotron Rad., 2024, 31, 2, 303
• Valence shell electronically excited states of norbornadiene and quadricyclane; J. C. Cooper, D. M. P. Holland, R. A. Ingle, A. Kirrander, D. Rolles, et al, J. CChem. Phys., 2024, 160, 6, 064305
• Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction; J. P. Figueira Nunes, L. M. Ibele, S. Pathak, B. F. E. Curchod et al, J. Am. Chem. Soc., 2024, 146, 6, 4134
• On the multiphoton ionisation photoelectron spectra of phenol; D. Dey, J. L. Woodhouse, M. P. Taylor, H. H. Fielding and G. A. Worth, PCCP, 2024, 26, 4, 3451