Capturing photochemical and photophysical transformations in iron complexes with ultrafast X-ray spectroscopy and scattering

KJ Gaffney - Chemical science, 2021 - pubs.rsc.org
Light-driven chemical transformations provide a compelling approach to understanding
chemical reactivity with the potential to use this understanding to advance solar energy and …

Ultrafast Spectroscopy of Fe (II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions

C Cebrián, M Pastore, A Monari, X Assfeld… - …, 2022 - Wiley Online Library
One major challenge of future sustainable photochemistry is to replace precious and rare
transition metals in applications such as energy conversion or electroluminescence by earth …

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

K Kunnus, M Vacher, TCB Harlang, KS Kjær… - Nature …, 2020 - nature.com
The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive
materials. Disentangling these dynamics remains a critical goal for understanding …

Ultrafast X-ray photochemistry at European XFEL: capabilities of the femtosecond X-ray experiments (FXE) instrument

D Khakhulin, F Otte, M Biednov, C Boemer, TK Choi… - Applied Sciences, 2020 - mdpi.com
Featured Application Femtosecond X-ray Experiments on photoexcited chemical systems
deliver a portfolio of new observables including electronic, spin and nuclear dynamics. This …

Direct observation of nuclear reorganization driven by ultrafast spin transitions

Y Jiang, LC Liu, A Sarracini, KM Krawczyk… - Nature …, 2020 - nature.com
One of the most basic molecular photophysical processes is that of spin transitions and
intersystem crossing between excited states surfaces. The change in spin states affects the …

Capturing ultrafast molecular motions and lattice dynamics in spin crossover film using femtosecond diffraction methods

D Vinci, K Ridier, F Qi, F Ardana-Lamas… - Nature …, 2025 - nature.com
A comprehensive insight into ultrafast dynamics of photo-switchable materials is desired for
efficient control of material properties through light excitation. Here, we study a …

Eliminating finite-size effects on the calculation of x-ray scattering from molecular dynamics simulations

AO Dohn, V Markmann, A Nimmrich… - The Journal of …, 2023 - pubs.aip.org
Structural studies using x-ray scattering methods for investigating molecules in solution are
shifting focus toward describing the role and effects of the surrounding solvent. However …

Simulating the solvation structure of low-and high-spin [Fe (bpy) 3] 2+: long-range dispersion and many-body effects

H Zulfikri, M Pápai, AO Dohn - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
When characterizing transition metal complexes and their functionalities, the importance of
including the solvent as an active participant is becoming more and more apparent …

[HTML][HTML] Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

NB Thompson, KL Mulfort, DM Tiede - IUCrJ, 2024 - journals.iucr.org
Appreciating that the role of the solute–solvent and other outer-sphere interactions is
essential for understanding chemistry and chemical dynamics in solution, experimental …

Water Solvent Reorganization upon Ultrafast Resonant Stimulated X-ray Raman Excitation of a Metalloporphyrin Dimer

M Dodia, JR Rouxel, D Cho, Y Zhang… - Journal of Chemical …, 2024 - ACS Publications
We propose an X-ray Raman pump–X-ray diffraction probe scheme to follow solvation
dynamics upon charge migration in a solute molecule. The X-ray Raman pump selectively …