Research
Welcome to the research page for the New Directions in Molecular Scattering programme, here we will display our latest results and publications.
Results
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
Publications
- UV-induced dissociation of CH2BrI probed by intense femtosecond XUV pulses, Hansjochen Köckert, Jason Lee, Felix Allum, Kasra Amini, Sadia Bari, Cedric Bomme, Felix Brauße, M Brouard, Michael Burt, Barbara Cunha de Miranda, Stefan Duesterer, Per Johnsson, Benjamin Erk, Marie Geleoc, Romain Géneaux, Alexander S Gentleman, Renaud Guillemin, Gildas Goldsztejn, David MP Holland, Iyas ISMAIL, Loic Journel, Thomas Kierspel, Jochen Küpper, Jan Lahl, Stuart R Mackenzie, Sylvain Maclot, Bastian Manschwetus, Andrey S Mereshchenko, Terry Mullins, Pavel Olshin, Jerome Palaudoux, Francis Penent, Maria Novella Piancastelli, Dimitrios Rompotis, Arnaud Rouzee, Thierry Ruchon, Artem Rudenko, Nora Schirmel, Marc Simon, Simone Techert, Oksana Travnikova, Sebastian H Trippel, Claire Vallance, Enliang Wang, Joss Wiese, Farzaneh Ziaee, Tatiana Marchenko, Daniel Rolles, Rebecca Boll Publication date 2022/1/6 Journal of Physics B: Atomic, Molecular and Optical Physics. http://dx.doi.org/10.1088/1361-6455/ac489d
- “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
- “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
- “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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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