ArticlePhilosophical transactions. Series A, Mathematical, physical, and engineering sciences2019
Photochemical pathways in nucleobases measured with an X-ray FEL.
Article in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 20 citations in OpenAlex.
- Similarity Constrained CC2: Toward Efficient Coupled Cluster Nonadiabatic Dynamics among Excited States.Journal of chemical theory and computation · 2025Article
- Unraveling the Relaxation Dynamics of Uracil: Insights from Time-Resolved X-ray Photoelectron Spectroscopy.Journal of the American Chemical Society · 2025Article
- Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory.Nature communications · 2024Article
- XFEL Beamline Optical Instrumentation for Ultrafast Science.The journal of physical chemistry. B · 2024Review
- Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory.Journal of chemical theory and computation · 2024Article
- A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation.Structural dynamics (Melville, N.Y.) · 2023Article
- Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form.Chemphyschem : a European journal of chemical physics and physical chemistry · 2021Article
- Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM.Molecules (Basel, Switzerland) · 2021Article
- Using X-ray free-electron lasers for spectroscopy of molecular catalysts and metalloenzymes.Nature reviews. Physics · 2021Article
- The measurement of ultrafast electronic and structural dynamics with X-rays.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2019Article
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Authors and funding
2 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The conversion of light energy into other molecular energetic degrees of freedom is often dominated by ultrafast, non-adiabatic processes. Femtosecond spectroscopy with optical pulses has helped in shaping our understanding of crucial processes in molecular energy-conversion. The advent of new, ultrashort and bright X-ray free electron laser sources opens the possibility to use X-ray-typical element and site sensitivity for ultrafast molecular research. We present two types of spectroscopy, ultrafast Auger and ultrafast X-ray absorption spectroscopy, and discuss their sensitivity to molecular processes. While Auger spectroscopy is able to monitor bond distance changes in the vicinity of an X-ray created core hole, near-edge absorption spectroscopy can deliver high-fidelity information on non-adiabatic transitions involving lone-pair orbitals. We demonstrate these features on the example of the UV-excited nucleobase thymine, investigated at the oxygen K-edge. We find a C-O bond elongation in the Auger data in addition to ππ*/ nπ* non-adiabatic transition in X-ray near-edge absorption. We compare the results from both methods and draw a conclusive scenario of non-adiabatic molecular relaxation after UV excitation. This article is part of the theme issue 'Measurement of ultrafast electronic and structural dynamics with X-rays'.
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