Research
Welcome to the research page for the New Directions in Molecular Scattering programme, here we will display our latest results and publications.
We will update this page regularly with new results from the program, and you can always see our previous and other on-going research on our individual webpages:
Prof. Ken McKendrick (PI) http://dynamics.eps.hw.ac.uk/KGMK/index.php
Prof. Mark Brouard http://brouard.chem.ox.ac.uk
Prof. Matt Costen http://dynamics.eps.hw.ac.uk/MLC/index.php
Dr Stuart Greaves http://dynamics.eps.hw.ac.uk/SJG/index.php
Prof. Stuart Mackenzie http://mackenzie.web.ox.ac.uk
Prof. Martin Paterson
Prof. Claire Vallance http://vallance.chem.ox.ac.uk
31. “DNA-Intercalative Platinum Anticancer Complexes Photoactivated by Visible Light”: Shi, H., Kasparkova, J., Soulié, C., Clarkson, G. J., Imberti, C., Novakova, O., Paterson, M. J., Brabec, V. & Sadler, P. J., 21 Jul 2021, In: Chemistry – A European Journal. 27, 41, p. 10711-10716. https://doi.org/10.1002/chem.202101168
30. “Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation”: Li, Z., Yang, Y., Xu, T., Früchtl, H., van Mourik, T., Paterson, M. J., Shigeta, Y., Kirk, S. R. & Jenkins, S., 30 Jan 2022, In: Journal of Computational Chemistry. 43, 3, p. 206-214. https://doi.org/10.1002/jcc.26783
29. “Steric Control of Sorting Regimes in Self-Assembled Cages”: Walker, S. E., Boer, S. A., Malcomson, T., Paterson, M. J., Tuck, K. L. & Turner, D. R., 4 Dec 2021, In: Chemical Communications. 57, 93, p. 12456-12459. https://doi.org/10.1039/D1CC05610G
28. “Photoactivated Osmium Arene Anticancer Complexes”: Xue, X., Fu, Y., He, L., Salassa, L., He, L-F., Hao, Y-Y., Koh, M. J., Soulié, C., Needham, R. J., Habtemariam, A., Garino, C., Lomachenko, K. A., Su, Z., Qian, Y., Paterson, M. J., Mao, Z-W., Liu, H-K. & Sadler, P. J., 6 Dec 2021, In: Inorganic Chemistry. 60, 23, p. 17450-17461. https://doi.org/10.1021/acs.inorgchem.1c00241
27. J. W. L. Lee, D. Tikhonov, P. Chopra, S. Maclot, A. L. Steber, S. Gruet, F. Allum, R. Boll, X. Cheng, S. Dorner, B. Erk, D. Garg, L. He, D. Heathcote, M. Johny, M. M. Kazemi, H. Kockert, J. Lahl, A. Lemmens, D. Loru, R. Mason, E. Muller, T. Mullins, P. Olshin, C. Passow, J. Peschel, D. Ramm, D. Rompotis, N. Schirmel, S. Trippel, J. Wiese, F. Ziaee, S. Bari, M. Burt, J. Kupper, A. Rijs, D. Rolles, P. Johnsson, M. Brouard, C. Vallance, B. Manschwetus, and M. Schnell, ‘Time-resolved relaxation and fragmentation of polycyclic aromatic hydrocarbons investigated in the ultrafast XUV-IR regime’, Nature Communications, 12, 6107 (2021). https://doi.org/10.1038/s41467-021-26193-z
26. D. Heathcote and C. Vallance, ‘Partial and contingent recoil-frame covariance-map imaging, J. Phys. Chem. A 2021, 125, 32, 7092–7098. https://doi.org/10.1021/acs.jpca.1c04548
25. Lee, J.W.L., Tikhonov, D.S., Chopra, P. et al. Time-resolved relaxation and fragmentation of polycyclic aromatic hydrocarbons investigated in the ultrafast XUV-IR regime. Nat Commun 12, 6107 (2021). https://doi.org/10.1038/s41467-021-26193-z
24. Alice E. Green, Rachael H. Brown, Gabriele Meizyte and Stuart R. Mackenzie: ‘Spectroscopy and Infrared Photofragmentation Dynamics of Mixed Ligand Ion–Molecule Complexes: Au(CO)x(N2O)y+’. J.Phys. Chem. A. 2021, 125, 33, 7266-7277. https://doi.org/10.1021/acs.jpca.1c05800
23. Stewart, A. C.; Paterson, M. J.; Greaves, S. J.: ‘Chemical Functionality at the Liquid Surface of Pure Unsaturated Fatty Acids’. Environ. Sci. Atmos., 2021, in press. https://doi.org/10.1039/D1EA00043H
22. Saalbach, L.; Kotsina, N.; Crane, S. W.; Paterson, M. J.; Townsend, D.: ‘Ultraviolet Excitation Dynamics of Nitrobenzenes’. J. Phys. Chem. A, 2021 (125), 7174. https://doi.org/10.1021/acs.jpca.1c04893
21. Li, Z.; Nie, X.; Xu, T.; Li, S.; Yang, Y.; Früchtl, H.; van Mourik, T.; Kirk, S. R.; Paterson, M. J.; Shigeta, Y.; Jenkins, S.: ‘Control of Chirality, Bond-Flexing, and Anharmonicity in an Electric Field’. Int. J. Quantum Chem., 2021 (121), e26793. https://doi.org/10.1002/qua.26793
20. Xu, T.; Nie, X.; Li, S.; Yang, Y.; Früchtl, H.; van Mourik, T.; Kirk, S. R.; Paterson, M. J.; Shigeta, Y.; Jenkins, S.: ‘Chirality Without Stereoisomers: Insight From the Helical Response of Bond Electrons’. ChemPhysChem, 2021 (22), 1989. https://doi.org/10.1002/cphc.202100397
19. E. Orunesajo, G. Basnayake, Y. Ranathunga, G. Stewart, D. Heathcote, C. Vallance, S. K. Lee, and W. Li, ‘All-optical three-dimensional electron momentum imaging’, J. Phys. Chem. A., 125, 5220-5225 (2021). https://doi.org/10.1021/acs.jpca.1c03445
18. D. Heathcote and C. Vallance, ‘Partial and contingent recoil-frame covariance-map imaging, J. Phys. Chem. A, submitted June 2021. https://doi.org/10.1021/acs.jpca.1c04548
17. Alice E. Green, Alexander S. Gentleman, Wieland Schöllkopf, André Fielicke, and Stuart R. Mackenzie. ‘Atomic Cluster Au10+ Is a Strong Broadband Midinfrared Chromophore’. Phys. Rev. Lett. 127, 033002. https://doi.org/10.1103/PhysRevLett.127.033002
16. Huayan, S.; Kasparkova, J.; Soulie, C.; Clarkson, G. J.; Imberti, C.; Novakova, O.; Paterson, M. J.; Brabec, J.; Sadler, P. J.: ‘DNA-Intercalative Platinum Anticancer Complexes Photoactivated by Visible Light’, Chem. Eur. J., 2021 (27), 10711. https://doi.org/10.1002/chem.202101168
15. Cornelia G. Heid, Imogen P. Bentham, Razvan Gheorghe, Pablo G. Jambrina, F. Javier Aoiz and Mark Brouard (2021). Inelastic collision dynamics of oriented NO molecules with Kr atoms. Mol. Phys. e1946607 (2021) https://doi.org/10.1080/00268976.2021.1946607
14. C. Vallance, D. Heathcote, and J. W. L. Lee, Covariance mapping: a powerful tool for chemical dynamics studies, J. Phys. Chem. A, 125, 1117-1133 (2021) DOI: 10.1021/acs.jpca.0c10038
13. Allum F, Anders N, Brouard M, Bucksbaum P, Burt M, Downes-ward B….. Forbes R, (2020). Multi-channel photodissociation and XUV-induced charge transfer dynamics in strong-field-ionized methyl iodide studied with time-resolved recoil-frame covariance imaging. Faraday Discussions. http://dx.doi.org/10.1039/d0fd00115e
12. Zhou W, Ge L, Cooper G, Crane S, Evans M, Ashfold M, Vallance C, (2020). Coulomb explosion imaging for gas-phase molecular structure determination: An ab initio trajectory simulation study.. The Journal of chemical physics, 153 (18), pp. 184201. http://dx.doi.org/10.1063/5.0024833
11. Forbes R, Allum F, Bari S, Boll R, Borne K, Brouard M….. Burt M, (2020). Time-resolved site-selective imaging of predissociation and charge transfer dynamics: the CH 3 I B-band. Journal of Physics B: Atomic, Molecular and Optical Physics. http://dx.doi.org/10.1088/1361-6455/abb1fd
10. Lee J, Köckert H, Heathcote D, Popat D, Chapman R, Karras G….. Vallance C, (2020). Three-dimensional covariance-map imaging of molecular structure and dynamics on the ultrafast timescale. Communications Chemistry. http://dx.doi.org/10.1038/s42004-020-0320-3
9. Thomas Malcomson, Martin J. Paterson, (2020). Theoretical determination of two-photon absorption in biologically relevant pterin derivatives.. Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology, 19 (11), pp. 1538-1547. https://doi.org/10.1039/D0PP00255K
8. Martin J. Paterson, Dave Townsend, (2020). Rydberg-to-valence evolution in excited state molecular dynamics. International Reviews in Physical Chemistry. https://doi.org/10.1080/0144235X.2020.1815389
7. Vallance C, Heathcote D, Lee JWL. (2021). Covariance-Map Imaging: A Powerful Tool for Chemical Dynamics Studies.. The journal of physical chemistry A. https://doi.org/10.1021/acs.jpca.0c10038
6. Heid CG, Bentham IP, Walpole V, Jambrina PG, Aoiz FJ, Brouard M. (2021). Controlling the Spin-Orbit Branching Fraction in Molecular Collisions.. The journal of physical chemistry letters, 12 (1), pp. 310-316. https://doi.org/10.1021/acs.jpclett.0c02941
5. Prentice AW, Wildman J, Galbraith I, Paterson MJ. (2020). Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles.. The journal of physical chemistry. A, 124 (51), pp. 10667-10677. DOI: 10.1021/acs.jpca.0c07213
4. Cunningham E, Green A, Meizyte G, Gentleman A, Beardsmore P, Schaller S, Pollow K, Saroukh K, Förstel M, Dopfer O, Schöllkopf W, Fielicke A, Mackenzie S, (2021). ‘Infrared action spectroscopy of nitrous oxide on cationic gold and cobalt clusters’. Phys. Chem. Chem. Phys., 2021,23, 329-338, first published 8 Dec 2020. https://doi.org/10.1039/D0CP05195K
3. Heid C, Bentham I, Walpole V, Gheorghe R, Jambrina P, Aoiz F, Brouard M, ‘Probing the location of the unpaired electron in spin-orbit changing collisions of NO with Ar.’, Physical chemistry chemical physics: PCCP, 22 (39), pp. 22289-22301, first published 9 Sep 2020. DOI:10.1039/D0CP04228E
2. H. Köckert, A. S. Gentleman, J. Pickering, S. R. Mackenzie, ‘A velocity map imaging study of multiphoton photodissociation and photoionisation dynamics in niobium oxide, NbOH’, Molecular Physics, in press 15 Sep 2020. DOI:10.1080/00268976.2020.1821924
1. H. Köckert, D. Heathcote, J. W. L. Lee & C. Vallance, ‘Covariance-map imaging study into the fragmentation dynamics of multiply charged CF3I formed in electron-molecule collisions’, Molecular Physics, published online 4 Sep 2020. DOI:10.1080/00268976.2020.1811909