| 1. |
- Zettergren, Henning, et al.
(författare)
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Roadmap on dynamics of molecules and clusters in the gas phase
- 2021
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Ingår i: European Physical Journal D. - : Springer Science and Business Media LLC. - 1434-6060 .- 1434-6079. ; 75:5
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Tidskriftsartikel (refereegranskat)abstract
- This roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty order of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity from the smallest (diatomic) molecules to clusters and nanoparticles. Combining some of these techniques opens up new avenues to unravel hitherto unexplored reaction pathways and mechanisms, and to establish their significance in, e.g. radiotherapy and radiation damage on the nanoscale, astrophysics, astrochemistry and atmospheric science.
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| 2. |
- Kukk, E., et al.
(författare)
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Internal energy dependence in x-ray-induced molecular fragmentation : An experimental and theoretical study of thiophene
- 2015
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - 1050-2947 .- 1094-1622. ; 91:4
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Tidskriftsartikel (refereegranskat)abstract
- A detailed experimental and theoretical investigation of the dynamics leading to fragmentation of doubly ionized molecular thiophene is presented. Dissociation of double-ionized molecules was induced by S 2p core photoionization and the ionic fragments were detected in coincidence with Auger electrons from the core-hole decay. Rich molecular dynamics was observed in electron-ion-ion coincidence maps exhibiting ring breaks accompanied by hydrogen losses and/or migration. The probabilities of various dissociation channels were seen to be very sensitive to the internal energy of the molecule. Theoretical simulations were performed by using the semiempirical self-consistent charge-density-functional tight-binding method. By running thousands of these simulations, the initial conditions encountered in the experiment were properly taken into account, including the systematic dependencies on the internal (thermal) energy. This systematic approach, not affordable with first-principle methods, provides a good overall description of the complex molecular dynamics observed in the experiment and shows good promise for applicability to larger molecules or clusters, thus opening the door to systematic investigations of complex dynamical processes occurring in radiation damage.
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| 3. |
- Kukk, E., et al.
(författare)
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Molecular dynamics of photodissociation : towards more complex systems
- 2015
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Ingår i: XXIX INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC, AND ATOMIC COLLISIONS (ICPEAC2015), PTS 1-12. - : Institute of Physics Publishing (IOPP).
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Konferensbidrag (refereegranskat)abstract
- We present a combined experimental and theoretical study of the photodissociation of thiophene molecule using energy-resolved electron-ion-ion coincidence technique and self-consistent charge density functional tight-binding theory combined with a statistical approach. The observed complex molecular dynamics with many internal-energy-dependent fragmentation pathways is successfully described by the theoretical simulations.
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| 4. |
- Maclot, Sylvain, et al.
(författare)
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Charge and energy flows in ionised thymidine
- 2015
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Ingår i: Journal of Physics: Conference Series. - : IOP Publishing. - 1742-6588 .- 1742-6596. ; 635, s. 032072-032072
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Konferensbidrag (refereegranskat)abstract
- We present a combined experimental and theoretical study of the ionisation and fragmentation of the nucleoside thymidine in the gas phase. Two sources of ionisation/excitation are used, namely UV photons and low-energy multiply charged ions, associated with coincidences measurements, respectively photoelectron/photofragment (PEPICO) and fragment/fragment. Coupling these experiments with quantum chemistry calculations, we obtain a complete picture of the fragmentation dynamics, in particular the charge and energy transfers within the molecular edifice.
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