| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Nielsen, Martin Meedom
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (25/25 displayed)
- 2024Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering.citations
- 2024Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scatteringcitations
- 2020Hot branching dynamics in a light‐harvesting iron carbene complex revealed by ultrafast x‐ray emission spectroscopycitations
- 2020Hot branching dynamics in a light‐harvesting iron carbene complex revealed by ultrafast x‐ray emission spectroscopycitations
- 2020Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scatteringcitations
- 2019Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamicscitations
- 2017Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2′-bipyridine) 2 (CN) 2 ]citations
- 2017Unique Crystal Orientation of Poly(ethylene oxide) Thin Films by Crystallization Using a Thermal Gradientcitations
- 2016Novel micro-reactor flow cell for investigation of model catalysts using in situ grazing-incidence X-ray scatteringcitations
- 2016The negative piezoelectric effect of the ferroelectric polymer poly(vinylidene fluoride)citations
- 2016The negative piezoelectric effect of the ferroelectric polymer poly(vinylidene fluoride)citations
- 2008Organic thin film transistors with polymer brush gate dielectrics synthesized by atom transfer radical polymerizationcitations
- 2007Nanoscale structural characterization of Mg(NH 3 ) 6 Cl 2 during NH 3 desorption:An in situ small angle X-ray scattering studycitations
- 2007Nanoscale structural characterization of Mg(NH3)6Cl2 during NH3 desorptioncitations
- 2006Enhancement of charge-transport characteristics in polymeric films using polymer brushescitations
- 2006Molecular-weight dependence of interchain polaron delocalization and exciton bandwidth in high-mobility conjugated polymerscitations
- 2006Designing solution-processable air-stable liquid crystalline crosslinkable semiconductorscitations
- 2006Activation of a Cu/ZnO catalyst for methanol synthesiscitations
- 2005Structure of zone-cast HBC-C 1 2 H 2 5 filmscitations
- 2005Effects of packing structure on the optoelectronic and charge transport properties in poly(9,9-di-n-octylfluorene-alt-benzothiadiazole)citations
- 2005Effects of Packing Structure on the Optoelectronic and Charge Transport Properties in Poly(9,9-di- n -octylfluorene- alt -benzothiadiazole)citations
- 2005Structure of zone-cast HBC-C12H25 filmscitations
- 2004Electronic Conductivity of Polypyrrole−Dodecyl Benzene Sulfonate Complexescitations
- 2003Induced alignment of a solution-cast discotic hexabenzocoronene derivative for electronic devices investigated by surface X-ray diffractioncitations
- 2000Micro-structure-mobility correlation in self-organised, conjugated polymer field-effect transistorscitations
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article
Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics
Abstract
Simulation of the ultrafast excited-state dynamics and elastic X-ray scattering of the [Fe(bmip)<sub>2</sub>]<sup>2+</sup> [bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-4-pyridine] complex is presented and analyzed. We employ quantum wavepacket dynamics simulations on a 5-dimensional potential energy surface (PES) calculated by time-dependent density functional theory with 26 coupled diabatic states. The simulations are initiated by explicit inclusion of a time-dependent electromagnetic field. In the case of resonant excitation into singlet metal-to-ligand charge transfer (<sup>1</sup>MLCT) states, kinetic (exponential) population dynamics are observed with small nuclear motion. In agreement with transient optical absorption spectroscopy experiments, we observe a subpicosecond <sup>1</sup>MLCT → <sup>3</sup>MLCT intersystem crossing and a subsequent decay into triplet metal-centered (<sup>3</sup>MC) states on a picosecond time scale. The simulated time-resolved difference scattering signal is dominated by the <sup>3</sup>MC component, for which the structural distortions are significant. On the other hand, excitation into <sup>1</sup>MC states leads to ballistic (nonexponential) population dynamics with strong nuclear motion. The reason for these ballistic dynamics is that in this case, the excitation occurs into a nonequilibrium region, i.e., far from the minimum of the <sup>1</sup>MC PES. This results in wavepacket dynamics along the principal breathing mode, which is clearly visible in both the population dynamics and difference scattering. Finally, the importance of decomposing the difference scattering into components by electronic states is highlighted, information which is not accessible from elastic X-ray scattering experiments.