Research
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
85. Chain-length dependent organisation in mixtures of hydrogenous and fluorous ionic liquids. Elstone, N. S.; Shaw, E. V.; Shimizu, K.; Lai, J. S.; Demé, B.; Lane, P. D.; Costen, M. L.; McKendrick, K. G.; Youngs, S.; Rogers, S. E.; Lopes, J. N. C.; Bruce, D. W.; Slattery, J. M., Faraday Discuss. 2024; (DOI:10.1039/d4fd00047a).
84. Distinguishing Mechanisms for Reactive Uptake at Liquid Surfaces via Angular Distributions of Inelastically Scattered Molecules. Roman, M. J.; Knight, A. G.; Moon, D. R.; Lane, P. D.; Costen, M. L.; McKendrick, K. G., J. Phys. Chem. A 2024, 128, 5166-5174; (DOI:10.1021/acs.jpca.4c02917).
83. Infrared spectra and fragmentation dynamics of isotopologue-selective mixed-ligand complexes. Watson, P. D.; Meizyte, G.; Pearcy, P. A. J.; Brewer, E. I.; Green, A. E.; Robertson, C.; Paterson, M. J.; Mackenzie, S. R., Phys. Chem. Chem. Phys. 2024, 26, 16589-16596; (DOI:10.1039/d4cp00978a).
82. Chirality reversal with the carrier-envelope phase: A next generation QTAIM interpretation. Zhou, X. J.; He, H.; Hong, G. W.; Mi, X. P.; Xu, T.; Früchtl, H.; van Mourik, T.; Paterson, M. J.; Kirk, S. R.; Jenkins, S., Chem. Phys. Lett. 2024, 848; (DOI:ARTN 14139110.1016/j.cplett.2024.141391).
81. Environmental significance of PAH photoproduct formation: TiO(2) nanoparticle influence, altered bioavailability, and potential photochemical mechanisms. St Mary, L.; Trine, L. S. D.; Roper, C.; Wiley, J.; Craciunescu, L.; Sotorrios, L.; Paterson, M.; Massey Simonich, S. L.; McCoustra, M.; Henry, T. B., Chemosphere 2024, 360, 142384; (DOI:10.1016/j.chemosphere.2024.142384).
80. Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone. Hutton, L.; Carrascosa, A. M.; Prentice, A. W.; Simmermacher, M.; Runeson, J. E.; Paterson, M. J.; Kirrander, A., J. Chem. Phys. 2024, 160; (DOI:Artn 20430710.1063/5.0203667).
79. Immobilisation of benzo[][1,2,5]thiadiazole (BTZ) within polymers of intrinsic microporosity (PIMs) for use in flow photochemistry. Taylor, D.; Tobin, J. M.; Amicosante, L.; Prentice, A. W.; Paterson, M. J.; Dalgarno, S. J.; McKeown, N. B.; Vilela, F., J Mater Chem A 2024, 12, 10932-10941; (DOI:10.1039/d4ta01009d).
78. Structural dynamics around a hydrogen bond: Investigating the effect of hydrogen bond strengths on the excited state dynamics of carboxylic acid dimers. Plackett, E.; Robertson, C.; Loja, A. D.; McGhee, H.; Karras, G.; Sazanovich, I. V.; Ingle, R. A.; Paterson, M. J.; Minns, R. S., J. Chem. Phys. 2024, 160; (DOI:Artn 12431110.1063/5.0192407).
77. Ultra-fast laser pulses as a probe of electron dynamics: A next generation QTAIM perspective. He, H.; Mi, X. P.; Zhou, X. J.; Hong, G. W.; Xu, T.; Früchtl, H.; van Mourik, T.; Paterson, M. J.; Kirk, S. R.; Jenkins, S., Chem. Phys. Lett. 2024, 835; (DOI:ARTN 14101810.1016/j.cplett.2023.141018).
76. Inelastic scattering of NO(A(2)Sigma(+)) + CO(2): rotation-rotation pair-correlated differential cross sections. Leng, J. G.; Sharples, T. R.; Fournier, M.; McKendrick, K. G.; Craciunescu, L.; Paterson, M. J.; Costen, M. L., Faraday Discuss. 2024; (DOI:10.1039/d3fd00162h).
75. Symmetry Breaking: A Classic Example of Quantum Interference Captured by Mixed Quantum/Classical Theory. Imanzi, K.; Bostan, D.; McCrea, M.; Featherstone, J.; Brouard, M.; Babikov, D., J Phys Chem Lett 2023, 14, 10617-10623; (DOI:10.1021/acs.jpclett.3c02887).
74. New insights into NO(X) + He scattering at low energy conditions. D. Bein, J. Featherstone, M McCrea, M. Brouard, F.J. Aoiz, P.G. Jambrina, in preparation (2023).
73. Surface Functionality of Sub- to Full-Monolayer Organic Coverage of Water Aerosols Determined by Molecular Dynamics Simulations. Stewart, A. C.; Paterson, M. J.; Greaves, S. J.; Environ. Sci. Atmos., 2023 (3), 1231.
72. Excited State van der Waals Potential Energy Surfaces for the NO A 2Σ+ + CO2 X 1Σg+ Collision Complex. Craciunescu, L.; Liane, E.; Kirrander, A.; Paterson, M. J.; J. Chem. Phys., 2023 (159), 124303.
71. Superthermal Al Atoms as a Reactive-Atom Probe of Fluorinated Surfaces. P. D. Lane, T. Gstir, S.M. Purcell, M. Swierczewski, N.S. Elstone, D.W. Bruce, J. M. Slattery, M. L. Costen, and K. G. McKendrick, J. Phys. Chem. A 127, 5580 (2023).
70. Understanding the Liquid Structure in Mixtures of Ionic Liquids with Semiperfluoralkyl or Alkyl Chains. N.S. Elstone, K. Shimizu, E.V. Shaw, P.D. Lane, L. D’Andrea, B. Deme, N. Mahmoudi, S.E. Rogers, S. Youngs, M. L. Costen, K.G. McKendrick, J. Canongia-Lopes, D. W. Bruce and J. M. Slattery, J. Phys. Chem. B 127, 7394 (2023).
69. Symmetry Breaking: A Classic Example of Quantum Interference Captured by Mixed Quantum/Classical Theory. Imanzi, K.; Bostan, D.; McCrea, M.; Featherstone, J.; Brouard, M.; Babikov, D., J Phys Chem Lett 2023, 14, 10617-10623; (DOI:10.1021/acs.jpclett.3c02887).
68. A Combined Infrared and Computational Study of Gas-Phase Mixed-Ligand Rhodium Complexes: Rh(CO)(n)(N(2)O)(m)(+) (n = 1-5, m = 1-4). Meizyte, G.; Brown, R. H.; Brewer, E. I.; Watson, P. D.; Mackenzie, S. R., J. Phys. Chem. A 2023, 127, 9220-9228; (DOI:10.1021/acs.jpca.3c05078).
67. The Photochemical Mediated Ring Contraction of 4H-1,2,6-Thiadiazines To Afford 1,2,5-Thiadiazol-3(2H)-one 1-Oxides. Broumidis, E.; Thomson, C. G.; Gallagher, B.; Sotorrios, L.; McKendrick, K. G.; Macgregor, S. A.; Paterson, M. J.; Lovett, J. E.; Lloyd, G. O.; Rosair, G. M.; Kalogirou, A. S.; Koutentis, P. A.; Vilela, F., Org. Lett. 2023, 25, 6907-6912; (DOI:10.1021/acs.orglett.3c02673).
66. The Value of Different Experimental Observables: A Transient Absorption Study of the Ultraviolet Excitation Dynamics Operating in Nitrobenzene. Crane, S. W.; Garrow, M.; Lane, P. D.; Robertson, K.; Waugh, A.; Woolley, J. M.; Stavros, V. G.; Paterson, M. J.; Greaves, S. J.; Townsend, D., J. Phys. Chem. A 2023, 127, 6425-6436; (DOI:10.1021/acs.jpca.3c02654).
65. Differential Cross Sections for Pair-Correlated Rotational Energy Transfer in NO(A(2)Sigma(+)) + N(2), CO, and O(2): Signatures of Quenching Dynamics. Luxford, T. F. M.; Sharples, T. R.; Fournier, M.; Soulie, C.; Paterson, M. J.; McKendrick, K. G.; Costen, M. L., J. Phys. Chem. A 2023, 127, 6251-6266; (DOI:10.1021/acs.jpca.3c03606).
64. A Concerted Redox- and Light-Activated Agent for Controlled Multimodal Therapy against Hypoxic Cancer Cells. Liu, J.; Prentice, A. W.; Clarkson, G. J.; Woolley, J. M.; Stavros, V. G.; Paterson, M. J.; Sadler, P. J., Adv. Mater. 2023, 35, e2210363; (DOI:10.1002/adma.202210363).
63. Regioselective electrophilic aromatic borylation as a method for synthesising sterically hindered benzothiadiazole fluorophores. Taylor, D.; Malcomson, T.; Zhakeyev, A.; Rosair, G. M.; Paterson, M. J.; Marques-Hueso, J.; Dalgarno, S. J.; Vilela, F., RSC Adv 2023, 13, 5826-5832; (DOI:10.1039/d2ra08319a).
62. Response of the mechanical and chiral character of ethane to ultra-fast laser pulses. Mi, X. P.; Lu, H.; Xu, T.; Fruchtl, H.; van Mourik, T.; Paterson, M. J.; Kirk, S. R.; Jenkins, S., J. Comput. Chem. 2023; (DOI:10.1002/jcc.27225).
61. Inelastic scattering of OH from a liquid PFPE surface: Resolution of correlated speed and angular distributions. Roman, M. J.; Knight, A. G.; Moon, D. R.; Lane, P. D.; Greaves, S. J.; Costen, M. L.; McKendrick, K. G., J. Chem. Phys. 2023, 158, 244704; (DOI:10.1063/5.0153314).
60. Quantifying the dynamical information content of pulsed, planar laser-induced fluorescence measurements. Knight, A. G.; Olivares, C. S.; Roman, M. J.; Moon, D. R.; Lane, P. D.; Costen, M. L.; McKendrick, K. G., J. Chem. Phys. 2023, 158, 244705; (DOI:10.1063/5.0153321).
59. The Effect of Substituents and Their Positions on the Naphthalene Ring Towards Intermolecular Interactions and Crystal Packing. Weoh, W.-J.; Sobolev, A. N.; Dalgarno, S. J.; Paterson, M. J.; Ling, I.; CrystEngComm, 2022 (24), 4869.
58. 4,7-Diarylbenzo[c][1,2,5]thiadiazoles as fluorophores and visible light organophotocatalysts. Taylor, D.; Malcomson, T.; Zhakeyev, A.; Cheng, S. X.; Rosair, G. M.; Marques-Hueso, J.; Xu, Z. T.; Paterson, M. J.; Dalgarno, S. J.; Vilela, F., Org Chem Front 2022, 9, 5473-5484; (DOI:10.1039/d2qo01316a).
57. The influence of saturation on the surface structure of mixed fatty acid-on-water aerosol: a molecular dynamics study. Stewart, A. C.; Paterson, M. J.; Greaves, S. J., Environ Sci-Atmos 2022, 2, 1516-1525; (DOI:10.1039/d2ea00089j).
56. Imaging the Dynamics of the Electron Ionization of C2F6. Robertson, P. A.; Heathcote, D.; Milesevic, D.; Vallance, C., J. Phys. Chem. A 2022, 126, 7221-7229; (DOI:10.1021/acs.jpca.2c05606).
55. Photodissociation dynamics of N,N-dimethylformamide at 225 nm and 245 nm. Milesevic, D.; Popat, D.; Robertson, P.; Vallance, C., Phys. Chem. Chem. Phys. 2022, 24, 28343-28352; (DOI:10.1039/d2cp02662g).
54. Ion Microscope Imaging Mass Spectrometry Using a Timepix3-Based Optical Camera. Wood, D.; Burleigh, R. J.; Smith, N.; Bortoletto, D.; Brouard, M.; Burt, M.; Nomerotski, A.; Plackett, R.; Shipsey, I., J. Am. Soc. Mass. Spectrom. 2022; (DOI:10.1021/jasms.2c00223).
53. An Infrared Study of Gas-Phase Metal Nitrosyl Ion-Molecule Complexes. Meizyte, G.; Pearcy, P. A. J.; Watson, P. D.; Brewer, E. I.; Green, A. E.; Doll, M.; Duda, O. A.; Mackenzie, S. R., J. Phys. Chem. A 2022, 126, 9414-9422; (DOI:10.1021/acs.jpca.2c07228).
52. Protocols for Understanding the Redox Behavior of Copper- Containing Systems. Malcomson, T.; Repiscak, P.; Erhardt, S.; Paterson, M. J., Acs Omega 2022; (DOI:10.1021/acsomega.2c05484).
51. Photochemical carbon-sulfur bond cleavage in thioethers mediated via excited state Rydberg-to-valence evolution. Kotsina, N.; Jackson, S. L.; Malcomson, T.; Paterson, M. J.; Townsend, D., Phys. Chem. Chem. Phys. 2022, 24, 29423-29436; (DOI:10.1039/d2cp04789f).
50. 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. 2022, 238, 682-699; (DOI:10.1039/d2fd00033d).
49. Developing a skills-based practical chemistry programme: an integrated, spiral curriculum approach. Campbell, C. D.; Midson, M. O.; Mann, P. E. B.; Cahill, S. T.; Green, N. J. B.; Harris, M. T.; Hibble, S. J.; O’Sullivan, S. K. E.; To, T.; Rowlands, L. J.; Smallwood, Z. M.; Vallance, C.; Worrall, A. F.; Stewart, M. I., Chem Teach Int 2022, 4, 243-257; (DOI:10.1515/cti-2022-0003).
48. An infrared study of CO2 activation by holmium ions, Ho+ and HoO+. Brewer, E. I.; Green, A. E.; Gentleman, A. S.; Beardsmore, P. W.; Pearcy, P. A. J.; Meizyte, G.; Pickering, J.; Mackenzie, S. R., Phys. Chem. Chem. Phys. 2022, 24, 22716-22723; (DOI:10.1039/d2cp02862j).
46. Fragmentation Dynamics of Fluorene Explored Using Ultrafast XUV-Vis Pump-Probe Spectroscopy. Garg, D.; Lee, J. W. L.; Tikhonov, D. S.; Chopra, P.; Steber, A. L.; Lemmens, A. K.; Erk, B.; Allum, F.; Boll, R.; Cheng, X.; Duesterer, S.; Gruet, S.; He, L.; Heathcote, D.; Johny, M.; Kazemi, M. M.; Koeckert, H.; Lahl, J.; Loru, D.; Maclot, S.; Mason, R.; Mueller, E.; Mullins, T.; Olshin, P.; Passow, C.; Peschel, J.; Ramm, D.; Rompotis, D.; Trippel, S.; Wiese, J.; Ziaee, F.; Bari, S.; Burt, M.; Kuepper, J.; Rijs, A. M.; Rolles, D.; Techert, S.; Eng-Johnsson, P.; Brouard, M.; Vallance, C.; Manschwetus, B.; Schnell, M., Front Phys-Lausanne 2022, 10; (DOI:ARTN 88079310.3389/fphy.2022.880793).
45. A localized view on molecular dissociation via electron-ion partial covariance. Allum, F.; Music, V.; Inhester, L.; Boll, R.; Erk, B.; Schmidt, P.; Baumann, T. M.; Brenner, G.; Burt, M.; Demekhin, P. V.; Dorner, S.; Ehresmann, A.; Galler, A.; Grychtol, P.; Heathcote, D.; Kargin, D.; Larsson, M.; Lee, J. W. L.; Li, Z.; Manschwetus, B.; Marder, L.; Mason, R.; Meyer, M.; Otto, H.; Passow, C.; Pietschnig, R.; Ramm, D.; Schubert, K.; Schwob, L.; Thomas, R. D.; Vallance, C.; Vidanovic, I.; Schmising, C. V.; Wagner, R.; Walter, P.; Zhaunerchyk, V.; Rolles, D.; Bari, S.; Brouard, M.; Ilchen, M., Comm. Chem. 2022, 5; (DOI:ARTN 4210.1038/s42004-022-00656-w).
44. Photoionization and Photofragmentation Dynamics of I2 in Intense Laser Fields: A Velocity-Map Imaging Study. Allum, F.; McManus, J.; Denby, O.; Burt, M.; Brouard, M., J. Phys. Chem. A 2022, 126, 8577-8587; (DOI:10.1021/acs.jpca.2c04379).
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; (DOI: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; (DOI:10.1039/d2cp03029b).
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, Natural Sciences 2023, 3, e20220023; (DOI: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: Non-Adiabatic Pathways in NO (A2Σ+) + O2 (X3Σg-) Scattering. Soulié, C., Paterson, M. J., J. Chem. Phys. 2022, 157, 164304.
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; (DOI:10.1039/d2cp02252d).
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; (DOI: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; (DOI:10.1039/d1cp05286a).
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; (DOI:10.1021/acs.jpcb.1c10460).
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.; Fruchtl, H.; van Mourik, T.; Paterson, M. J.; Shigeta, Y.; Kirk, S. R.; Jenkins, S., J. Comput. Chem. 2022, 43, 206-214; (DOI:10.1002/jcc.26783).
29. 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; (DOI:10.1039/d1cp05960b).
28. 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; (DOI:10.1080/00268976.2021.1946607).
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; (DOI: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; (DOI:10.1038/s41467-021-26193-z).
25. 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; (DOI:10.1002/chem.202101168).
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; (DOI: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; (DOI: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; (DOI: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; (DOI: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; (DOI: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; (DOI: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; (DOI:10.1103/PhysRevLett.127.033002).
16. 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; (DOI:10.1039/d0fd00115e).
15. 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; (DOI:10.1039/d1cc05610g).
14. The Role of the Natural Transition Orbital Density in the S0 → S1 and S0 → S2 Transitions of Fulvene with Next Generation QTAIM. Wang, L.; Azizi, A.; Xu, T.; Filatov, M.; Kirk, S. R.; Paterson, M. J.; Jenkins, S.; Chem. Phys. Lett., 2020 (751), 137556.
13. 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; (DOI:10.1080/00268976.2020.1811909).
12. 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; (DOI:10.1021/acs.jpca.0c10038).
11. 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; (DOI:10.1021/acs.jpclett.0c02941).
10. 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; (DOI:10.1080/00268976.2020.1821924).
9. 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; (DOI:10.1039/d0cp05195k).
8. Discrete Ti-O-Ti Complexes: Visible-Light-Activated, Homogeneous Alternative to TiO(2) Photosensitisers. Behm, K.; Fazekas, E.; Paterson, M. J.; Vilela, F.; McIntosh, R. D., Chemistry 2020, 26, 9486-9494; (DOI:10.1002/chem.202001678).
7. 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; (DOI:10.1063/5.0024833).
6. 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; (DOI:10.1088/1361-6455/abb1fd).
5. 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; (DOI:10.1038/s42004-020-0320-3).
4. Theoretical determination of two-photon absorption in biologically relevant pterin derivatives. Malcomson, T.; Paterson, M. J., Photochem. Photobiol. Sci. 2020, 19, 1538-1547; (DOI:10.1039/d0pp00255k).
3. Rydberg-to-valence evolution in excited state molecular dynamics. Paterson, M. J.; Townsend, D., Int. Rev. Phys. Chem. 2020, 39, 517-567; (DOI:10.1080/0144235x.2020.1815389).
2. 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; (DOI:10.1021/acs.jpca.0c07213).
1. 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; (DOI:10.1039/d0cp04228e)3