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Intense X-ray photo-absorption from short and intense pulses by a molecule triggers complicated electron and subsequently ion dynamics leading to photo-electron spectra which are difficult to interpret. Illuminating fullerenes offers a way…
Tracing the motion of electrons has enormous relevance to understanding ubiquitous phenomena in ultrafast science, such as the dynamical evolution of the electron density during complex chemical and biological processes. Scattering of…
X-ray Free-Electron Lasers (XFELs) deliver X-ray pulses with a coherent flux that is approximately eight orders of magnitude greater than that available from a modern third generation synchrotron source. The power density in an XFEL pulse…
Gas phase ultrafast electron diffraction (GUED) has become a powerful technique to directly observe the structural dynamics of photoexcited molecules. GUED reveals information about the nuclear motions that is complementary to the…
The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, protons, and solvent has remained a major experimental challenge.…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
Short-wavelength free-electron lasers with their ultrashort pulses at high intensities have originated new approaches for tracking molecular dynamics from the vista of specific sites. X-ray pump X-ray probe schemes even allow to address…
X-ray free-electron lasers (XFELs) with megahertz repetition rate can provide novel insights into structural dynamics of biological macromolecule solutions. However, very high dose rates can lead to beam-induced dynamics and structural…
The transition between different states in manganites can be driven by various external stimuli. Controlling these transitions with light opens the possibility to investigate the microscopic path through which they evolve. We performed…
We report a novel experimental technique to investigate ultrafast dynamics in photoexcited molecules by probing the third-order nonlinear optical susceptibility. A non-colinear 3-pulse scheme is developed to probe the ultrafast dynamics of…
In this brief review we discuss the transient processes in solids under irradiation with femtosecond X-ray free-electron-laser (FEL) pulses and swift-heavy ions (SHI). Both kinds of irradiation produce highly excited electrons in a target…
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive. Here we introduce X-MACE, a transferable…
We propose an approach to probe coherent spin-state dynamics of molecules using circularly polarized hard x-ray pulses. For the dynamically aligned nitric oxide molecules in a coherent superposition spin-orbit coupled electronic state that…
X-ray observations are a direct diagnostic of fast electrons produced in solar flares, energized during the energy release process and directed towards the Sun. Since the properties of accelerated electrons can be substantially changed…
Parametric X-ray radiation (PXR) from relativistic electrons moving in a crystal along the crystal-vacuum interface is considered. In this geometry the emission of photons is happening in the regime of extremely asymmetric diffraction…
Investigating electronic structure and excitations under extreme conditions gives access to a rich variety of phenomena. High pressure typically induces behavior such as magnetic collapse and the insulator-metal transition in 3d transition…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
It is a long-standing dream of scientists to capture the ultra-fast dynamics of molecular or chemical reactions in real time and to make a molecular movie. With free-electron lasers delivering extreme ultraviolet (XUV) light at…
Time-resolved imaging of chemically active valence electron densities is a long sought goal, as these electrons dictate the course of chemical reactions. However, x-ray scattering is always dominated by the core and inert valence electrons,…