Triggering and probing ultrafast reactions with high-energy photons: Advancing computational methods
Public support
Provider
Czech Science Foundation
Programme
Standard projects
Call for proposals
SGA0202600001
Main participants
Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
Contest type
VS - Public tender
Contract ID
26-22810S
Alternative language
Project name in Czech
Triggering and probing ultrafast reactions with high-energy photons: Advancing computational methods
Annotation in Czech
Novel light sources such as X-ray free-electron lasers (XFELs) and high-harmonic generation (HHG) offer unprecedented access to ultrafast high-energy processes in radiation chemistry. However, the theory necessary for interpretation lags behind experiments. This project aims to understand, predict, and design ultrafast processes driven by high-energy photons using ab initio simulations. We will develop computational tools for modeling (i) XUV-initiated processes probed by XUV pulses, (ii) X-ray-initiated processes probed by X-ray pulses, and (iii) time-resolved X-ray photoelectron spectroscopy (TR-XPS). Our approach combines advanced electronic structure theory with trajectory-based dynamics to accurately capture core-excited states and charge transfer processes. In close collaboration with experimental teams at XFEL and HHG facilities, we will refine theoretical protocols to interpret and guide experiments. The ultimate goal is to reveal new reaction mechanisms in molecular and condensed-phase systems, bridging photochemistry and radiation chemistry.
Scientific branches
R&D category
ZV - Basic research
OECD FORD - main branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
OECD FORD - secondary branch
10403 - Physical chemistry
OECD FORD - another secondary branch
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CEP - equivalent branches <br>(according to the <a href="http://www.vyzkum.cz/storage/att/E6EF7938F0E854BAE520AC119FB22E8D/Prevodnik_oboru_Frascati.pdf">converter</a>)
BE - Theoretical physics<br>CF - Physical chemistry and theoretical chemistry
Solution timeline
Realization period - beginning
Jan 1, 2026
Realization period - end
Dec 31, 2028
Project status
Z - Beginning multi-year project
Latest support payment
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Data delivery to CEP
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data delivery code
CEP26-GA0-GA-R
Data delivery date
Apr 29, 2026
Finance
Total approved costs
9,998 thou. CZK
Public financial support
9,596 thou. CZK
Other public sources
336 thou. CZK
Non public and foreign sources
66 thou. CZK