ArticleJournal of chemical theory and computation2020
First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Discerning Mode-Controlled Relaxation Pathways in Photoionized Methane via X-ray Transient Absorption Spectroscopy.Journal of the American Chemical Society · 2026Article
- The Effect of Core-Hole Shape on Attosecond Valence Electron Dynamics.The journal of physical chemistry. A · 2025Article
- Simulations of Attosecond Metallization in Quartz and Diamond Probed with Inner-Shell Transient Absorption Spectroscopy.The journal of physical chemistry. A · 2025Article
- Electron population dynamics in resonant non-linear x-ray absorption in nickel at a free-electron laser.Structural dynamics (Melville, N.Y.) · 2023Article
- Attochemistry Regulation of Charge Migration.The journal of physical chemistry. A · 2023Article
- Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials.Scientific reports · 2022Article
- Resonantly Enhanced Difference-Frequency Generation in the Core X-ray Absorption of Molecules.The journal of physical chemistry. A · 2021Article
- X-ray transient absorption reveals theNature communications · 2021Article
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Authors and funding
2 authors.
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Abstract
X-ray transient absorption spectroscopy (XTAS) is a promising technique for measuring electron dynamics in molecules and solids with attosecond time resolutions. In XTAS, the elemental specificity and spatial locality of core-to-valence X-ray absorption is exploited to relate modulations in the time-resolved absorption spectra to local electron density variations around particular atoms. However, interpreting these absorption modulations and frequency shifts as a function of the time delay in terms of dynamics can be challenging. In this paper, we present a first-principles study of attosecond XTAS in a selection of simple molecules based on real-time time-dependent density functional theory (RT-TDDFT) with constrained DFT to emulate the state of the system following the interaction with a ultraviolet pump laser. In general, there is a decrease in the optical density and a blue shift in the frequency with increasing electron density around the absorbing atom. In carbon monoxide (CO), modulations in the O K-edge occur at the frequency of the valence electron dynamics, while for dioxygen (O
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