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
43. Velocity map images from surface-hopping; reactive scattering of OH ((2)Sigma(+)) + H2 ((1)Sigma+g). Robertson, C.; Paterson, M. J., Chem. Commun. 2022, 58, 9092-9095; https://doi.org/10.1039/d2cc03368b
42. Disentangling sequential and concerted fragmentations of molecular polycations with covariant native frame analysis. McManus, J. W.; Walmsley, T.; Nagaya, K.; Harries, J. R.; Kumagai, Y.; Iwayama, H.; Ashfold, M. N. R.; Britton, M.; Bucksbaum, P. H.; Downes-Ward, B.; Driver, T.; Heathcote, D.; Hockett, P.; Howard, A. J.; Kukk, E.; Lee, J. W. L.; Liu, Y.; Milesevic, D.; Minns, R. S.; Niozu, A.; Niskanen, J.; Orr-Ewing, A. J.; Owada, S.; Rolles, D.; Robertson, P. A.; Rudenko, A.; Ueda, K.; Unwin, J.; Vallance, C.; Burt, M.; Brouard, M.; Forbes, R.; Allum, F., Phys. Chem. Chem. Phys. 2022, early access; https://doi.org/10.1039/d2cp03029b
41. An infrared study of CO2 activation by holmium ions, Ho+ and HoO+. Brewer, E. I. G., Alice E.; Gentleman, Alexander S.; Beardsmore, Peter W.; Pearcy, Philip A. J.; Meizyte, Gabriele; Pickering, Jack; Mackenzie, Stuart R. , Phys. Chem. Chem. Phys. 2022, in press;
40. The impact of optical excitation on the binding in complexes of the cationic gold dimer: Au2N2+ and Au2N2O+. Förstel, M., Nahvi, Nima-Noah; Pollow, Kai; Studemund, Taarna; Green, Alice E.; Fielicke, André; Mackenzie, Stuart R.; Dopfer, Otto Natural Sciences 2022, in press; https://doi.org/10.1002/ntls.20220023
39. Efficient Computation of Two-Electron Reduced Density Matrices. Coe, J. P. C., A. M.; Simmermacher, M.; Paterson, M. J.; Kirrander, A, J. Chem. Theory Comput. 2022, submitted;
38. Towards High-Resolution X-Ray Scattering as a Probe of Electron Correlation. Carrascosa, A. M. C., J. P.; Simmermacher, M.; Paterson, M. J.; Kirrander, A., Phys. Chem. Chem. Phys. 2022, in press;
37. Multi-State Electronic Quenching via Non-Adiabatic Pathways in NO (A2Σ+) + O2 (X3Σg-). Soulié, C. P., M. J., J. Chem. Phys. 2022, submitted;
36. The kinetic energy of PAH dication and trication dissociation determined by recoil-frame covariance map imaging. Lee, J. W. L.; Tikhonov, D. S.; Allum, F.; Boll, R.; Chopra, P.; Erk, B.; Gruet, S.; He, L. H.; Heathcote, D.; Kazemi, M. M.; Lahl, J.; Lemmens, A. K.; Loru, D.; Maclot, S.; Mason, R.; Muller, E.; Mullins, T.; Passow, C.; Peschel, J.; Ramm, D.; Steber, A. L.; Bari, S.; Brouard, M.; Burt, M.; Kupper, J.; Eng-Johnsson, P.; Rijs, A. M.; Rolles, D.; Vallance, C.; Manschwetus, B.; Schnell, M., Phys. Chem. Chem. Phys., early access; https://doi.org/10.1039/d2cp02252d
35. Electron-induced dissociation dynamics studied using covariance-map imaging. Heathcote, D.; Robertson, P. A.; Butler, A. A.; Ridley, C.; Lomas, J.; Buffett, M. M.; Bell, M.; Vallance, C., Faraday Discuss., early access; https://doi.org/10.1039/d2fd00033d
34. UV-induced dissociation of CH2BrI probed by intense femtosecond XUV pulses. Kockert, H.; Lee, J. W. L.; Allum, F.; Amini, K.; Bari, S.; Bomme, C.; Brausse, F.; Brouard, M.; Burt, M.; de Miranda, B. C.; Dusterer, S.; Eng-Johnsson, P.; Erk, B.; Geleoc, M.; Geneaux, R.; Gentleman, A. S.; Guillemin, R.; Goldsztejn, G.; Holland, D. M. P.; Ismail, I.; Journel, L.; Kierspel, T.; Kupper, J.; Lahl, J.; Mackenzie, S. R.; Maclot, S.; Manschwetus, B.; Mereshchenko, A. S.; Mullins, T.; Olshin, P. K.; Palaudoux, J.; Penent, F.; Piancastelli, M. N.; Rompotis, D.; Rouzee, A.; Ruchon, T.; Rudenko, A.; Schirmel, N.; Simon, M.; Techert, S.; Travnikova, O.; Trippel, S.; Vallance, C.; Wang, E. L.; Wiese, J.; Ziaee, F.; Marchenko, T.; Rolles, D.; Boll, R., J. Phys. B-At. Mol. Opt. Phys. 2022, 55, 014001; https://doi.org/10.1088/1361-6455/ac489d
33. Molecular properties and excited state van der Waals potentials in the NO A(2)sigma(+) + O-2 X sigma(-)(g) collision complex. Soulie, C.; Paterson, M. J., Phys. Chem. Chem. Phys. 2022, 24, 7983-7993; https://doi.org/10.1039/d1cp05286a
32. Stereodynamics of rotational energy transfer in NO(A(2)sigma(+)) + Kr collisions. Leng, J. G.; Sharples, T. R.; McKendrick, K. G.; Costen, M. L., Phys. Chem. Chem. Phys. 2022, 24, 6525-6534; https://doi.org/10.1039/d1cp05960b
31. Surface Structure of Alkyl/Fluoroalkylimidazolium Ionic-Liquid Mixtures. Purcell, S. M.; Lane, P. D.; D’Andrea, L.; Elstone, N. S.; Bruce, D. W.; Slattery, J. M.; Smoll, E. J.; Greaves, S. J.; Costen, M. L.; Minton, T. K.; McKendrick, K. G., J. Phys. Chem. B 2022, 126, 1962-1979; https://doi.org/10.1021/acs.jpcb.1c10460
30. DNA-Intercalative Platinum Anticancer Complexes Photoactivated by Visible Light. Shi, H. Y.; Kasparkova, J.; Soulie, C.; Clarkson, G. J.; Imberti, C.; Novakova, O.; Paterson, M. J.; Brabec, V.; Sadler, P. J., Chem.-Eur. J. 2021, 27, 10711-10716; https://doi.org/10.1002/chem.202101168
29. 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.; Fruchtl, H.; van Mourik, T.; Paterson, M. J.; Shigeta, Y.; Kirk, S. R.; Jenkins, S., J. Comput. Chem. 2022, 43, 206-214; https://doi.org/10.1002/jcc.26783
28. 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., Chem. Commun. 2021, 57, 12456-12459; https://doi.org/10.1039/d1cc05610g
27. Photoactivated Osmium Arene Anticancer Complexes. Xue, X. L.; Fu, Y.; He, L.; Salassa, L.; He, L. F.; Hao, Y. Y.; Koh, M. J.; Soulie, 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., Inorg. Chem. 2021, 60, 17450-17461; https://doi.org/10.1021/acs.inorgchem.1c00241
26. Time-resolved relaxation and fragmentation of polycyclic aromatic hydrocarbons investigated in the ultrafast XUV-IR regime. Lee, J. W. L.; Tikhonov, D. S.; Chopra, P.; Maclot, S.; Steber, A. L.; Gruet, S.; Allum, F.; Boll, R.; Cheng, X.; Dusterer, S.; Erk, B.; Garg, D.; He, L.; Heathcote, D.; Johny, M.; Kazemi, M. M.; Kockert, H.; Lahl, J.; Lemmens, A. K.; Loru, D.; Mason, R.; Muller, E.; Mullins, T.; Olshin, P.; Passow, C.; Peschel, J.; Ramm, D.; Rompotis, D.; Schirmel, N.; Trippel, S.; Wiese, J.; Ziaee, F.; Bari, S.; Burt, M.; Kupper, J.; Rijs, A. M.; Rolles, D.; Techert, S.; Eng-Johnsson, P.; Brouard, M.; Vallance, C.; Manschwetus, B.; Schnell, M., Nat. Commun. 2021, 12, 11; https://doi.org/10.1038/s41467-021-26193-z
25. Partial and Contingent Recoil-Frame Covariance-Map Imaging. Heathcote, D.; Vallance, C., J. Phys. Chem. A 2021, 125, 7092-7098; https://doi.org/10.1021/acs.jpca.1c04548
24. Spectroscopy and Infrared Photofragmentation Dynamics of Mixed Ligand Ion-Molecule Complexes: Au(CO)(x)(N2O)(y)(+). Green, A. E.; Brown, R. H.; Meizyte, G.; Mackenzie, S. R., J. Phys. Chem. A 2021, 125, 7266-7277; https://doi.org/10.1021/acs.jpca.1c05800
23. Chemical functionality at the liquid surface of pure unsaturated fatty acids. Stewart, A. C.; Paterson, M. J.; Greaves, S. J., Environmental Science: Atmospheres 2021, 1, 498-507; https://doi.org/10.1039/D1EA00043H
22. Ultraviolet Excitation Dynamics of Nitrobenzenes. Saalbach, L.; Kotsina, N.; Crane, S. W.; Paterson, M. J.; Townsend, D., J. Phys. Chem. A 2021, 125, 7174-7184;
21. Control of chirality, bond flexing and anharmonicity in an electric field. Li, Z.; Nie, X.; Xu, T.; Li, S. M.; Yang, Y.; Fruchtl, H.; van Mourik, T.; Kirk, S. R.; Paterson, M. J.; Shigeta, Y.; Jenkins, S., Int. J. Quantum Chem 2021, 121, 10; https://doi.org/10.1002/qua.26793
20. Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons. Xu, T. L.; Nie, X.; Li, S. M.; Yang, Y.; Fruchtl, H.; van Mourik, T.; Kirk, S. R.; Paterson, M. J.; Shigeta, Y.; Jenkins, S., ChemPhysChem 2021, 22, 1989-1995; https://doi.org/10.1002/cphc.202100397
19. All-Optical Three-Dimensional Electron Momentum Imaging. Orunesajo, E.; Basnayake, G.; Ranathunga, Y.; Stewart, G.; Heathcote, D.; Vallance, C.; Lee, S. K.; Li, W., J. Phys. Chem. A 2021, 125, 5220-5225; https://doi.org/10.1021/acs.jpca.1c03445
18. Partial and Contingent Recoil-Frame Covariance-Map Imaging. Heathcote, D.; Vallance, C., J. Phys. Chem. A 2021, 125, 7092-7098; https://doi.org/10.1021/acs.jpca.1c04548
17. Atomic Cluster Au-10(+) Is a Strong Broadband Midinfrared Chromophore. Green, A. E.; Gentleman, A. S.; Schollkopf, W.; Fielicke, A.; Mackenzie, S. R., Phys. Rev. Lett. 2021, 127, 7; https://doi.org/10.1103/PhysRevLett.127.033002
16. DNA-Intercalative Platinum Anticancer Complexes Photoactivated by Visible Light. Shi, H. Y.; Kasparkova, J.; Soulie, C.; Clarkson, G. J.; Imberti, C.; Novakova, O.; Paterson, M. J.; Brabec, V.; Sadler, P. J., Chem.-Eur. J. 2021, 27, 10711-10716; https://doi.org/10.1002/chem.202101168
15. Inelastic collision dynamics of oriented NO molecules with Kr atoms. Heid, C. G.; Bentham, I. P.; Gheorghe, R.; Jambrina, P. G.; Aoiz, F. J.; Brouard, M., Mol. Phys. 2022, 120, 18; https://doi.org/10.1080/00268976.2021.1946607
14. Covariance-Map Imaging: A Powerful Tool for Chemical Dynamics Studies. Vallance, C.; Heathcote, D.; Lee, J. W. L., J. Phys. Chem. A 2021, 125, 1117-1133; https://doi.org/10.1021/acs.jpca.0c10038
13. Multi-channel photodissociation and XUV-induced charge transfer dynamics in strong-field-ionized methyl iodide studied with time-resolved recoil-frame covariance imaging. Allum, F.; Anders, N.; Brouard, M.; Bucksbaum, P.; Burt, M.; Downes-Ward, B.; Grundmann, S.; Harries, J.; Ishimura, Y.; Iwayama, H.; Kaiser, L.; Kukk, E.; Lee, J.; Liu, X. J.; Minns, R. S.; Nagaya, K.; Niozu, A.; Niskanen, J.; O’Neal, J.; Owada, S.; Pickering, J.; Rolles, D.; Rudenko, A.; Saito, S.; Ueda, K.; Vallance, C.; Werby, N.; Woodhouse, J.; You, D.; Ziaee, F.; Driver, T.; Forbes, R., Faraday Discuss. 2021, 228, 571-596; https://doi.org/10.1039/d0fd00115e
12. Coulomb explosion imaging for gas-phase molecular structure determination: An ab initio trajectory simulation study. Zhou, W. W.; Ge, L. F.; Cooper, G. A.; Crane, S. W.; Evans, M. H.; Ashfold, M. N. R.; Vallance, C., J. Chem. Phys. 2020, 153, 18; https://doi.org/10.1063/5.0024833
11. Time-resolved site-selective imaging of predissociation and charge transfer dynamics: the CH3I B-band. Forbes, R.; Allum, F.; Bari, S.; Boll, R.; Borne, K.; Brouard, M.; Bucksbaum, P. H.; Ekanayake, N.; Erk, B.; Howard, A. J.; Johnsson, P.; Lee, J. W. L.; Manschwetus, B.; Mason, R.; Passow, C.; Peschel, J.; Rivas, D. E.; Rorig, A.; Rouzee, A.; Vallance, C.; Ziaee, F.; Rolles, D.; Burt, M., J. Phys. B-At. Mol. Opt. Phys. 2020, 53, 13; https://doi.org/10.1088/1361-6455/abb1fd
10. Three-dimensional covariance-map imaging of molecular structure and dynamics on the ultrafast timescale. Lee, J. W. L.; Kockert, H.; Heathcote, D.; Popat, D.; Chapman, R. T.; Karras, G.; Majchrzak, P.; Springate, E.; Vallance, C., Comm. Chem. 2020, 3, 6; https://doi.org/10.1038/s42004-020-0320-3
9. Theoretical determination of two-photon absorption in biologically relevant pterin derivatives. Malcomson, T.; Paterson, M. J., Photochem. Photobiol. Sci. 2020, 19, 1538-1547; https://doi.org/10.1039/d0pp00255k
8. Rydberg-to-valence evolution in excited state molecular dynamics. Paterson, M. J.; Townsend, D., Int. Rev. Phys. Chem. 2020, 39, 517-567; https://doi.org/10.1080/0144235x.2020.1815389
7. Covariance-Map Imaging: A Powerful Tool for Chemical Dynamics Studies. Vallance, C.; Heathcote, D.; Lee, J. W. L., J. Phys. Chem. A 2021, 125, 1117-1133; https://doi.org/10.1021/acs.jpca.0c10038
6. Controlling the Spin-Orbit Branching Fraction in Molecular Collisions. Heid, C. G.; Bentham, I. P.; Walpole, V.; Jambrina, P. G.; Aoiz, F. J.; Brouard, M., J. Phys. Chem. Lett. 2021, 12, 310-316; https://doi.org/10.1021/acs.jpclett.0c02941
5. Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles. Prentice, A. W.; Wildman, J.; Galbraith, I.; Paterson, M. J., J. Phys. Chem. A 2020, 124, 10667-10677; https://doi.org/10.1021/acs.jpca.0c07213
4. Infrared action spectroscopy of nitrous oxide on cationic gold and cobalt clusters. Cunningham, E. M.; Green, A. E.; Meizyte, G.; Gentleman, A. S.; Beardsmore, P. W.; Schaller, S.; Pollow, K. M.; Saroukh, K.; Forstel, M.; Dopfer, O.; Schollkopf, W.; Fielicke, A.; Mackenzie, S. R., Phys. Chem. Chem. Phys. 2021, 23, 329-338; https://doi.org/10.1039/d0cp05195k
3. Probing the location of the unpaired electron in spin-orbit changing collisions of NO with Ar. Heid, C. G.; Bentham, I. P.; Walpole, V.; Gheorghe, R.; Jambrina, P. G.; Aoiz, F. J.; Brouard, M., Phys. Chem. Chem. Phys. 2020, 22, 22289-22301; https://doi.org/10.1039/d0cp04228e
2. A velocity map imaging study of multiphoton photodissociation and photoionisation dynamics in niobium oxide, NbO. Kockert, H.; Gentleman, A. S.; Pickering, J.; Mackenzie, S. R., Mol. Phys. 2021, 119, 8; https://doi.org/10.1080/00268976.2020.1821924
1. Covariance-map imaging study into the fragmentation dynamics of multiply charged CF3I formed in electron-molecule collisions. Kockert, H.; Heathcote, D.; Lee, J. W. L.; Vallance, C., Mol. Phys. 2021, 119, 14; https://doi.org/10.1080/00268976.2020.1811909