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X-ray characterisation methods have undoubtedly enabled cutting-edge advances in all aspects of materials research. Despite the enormous breadth of information that can be extracted from these techniques, the challenge of radiation-induced…
The highly energetic outflows from Active Galactic Nuclei detected in X-rays are one of the most powerful mechanisms by which the central supermassive black hole (SMBH) interacts with the host galaxy. The last two decades of high resolution…
In this paper, we theoretically study x-ray multiphoton ionization dynamics of heavy atoms taking into account relativistic and resonance effects. When an atom is exposed to an intense x-ray pulse generated by an x-ray free-electron laser…
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…
Understanding protein dynamics are essential for deciphering protein functional mechanisms and developing molecular therapies. However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose…
Key technologies in energy conversion and storage, sensing and chemical synthesis rely on a detailed knowledge about charge transfer processes at electrified solid-liquid interfaces. However, these interfaces continuously evolve as a…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. It clearly demonstrated the sensitivity of invariant triplet phases to electronic…
We theoretically study how time- and angle-resolved photoemission spectroscopy can be applied for imaging coherent electron dynamics in molecules. We consider a process in which a pump pulse triggers coherent electronic dynamics in a…
The solar corona is full of dynamic phenomena, e.g., solar flares, micro flares in active regions, jets in coronal holes and in the polar regions, X-ray bright points in quiet regions, etc. They are accompanied by interesting physical…
X-radiation from energetic electrons is the prime diagnostic of flare-accelerated electrons. The observed X-ray flux (and polarization state) is fundamentally a convolution of the cross-section for the hard X-ray emission process(es) in…
In the last two decades, non-equilibrium spectroscopies have evolved from avant-garde studies to crucial tools for expanding our understanding of the physics of strongly correlated materials. The possibility of obtaining simultaneously…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Recently, a method was developed for implementing arbitrary short-range nucleon-nucleon correlations in Monte Carlo sampled nuclei (as well as deformations of the 1-body nuclear density). We use this method to implement realistic 2-body…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions and structural changes in molecules, or capturing molecular…
X-ray emission spectroscopy is a well-established technique used to study continuum lowering in dense plasmas. It relies on accurate atomic physics models to robustly reproduce high-resolution emission spectra, and depends on our ability to…
Backward elastic electron scattering from odd-A nuclear targets is characterized by magnetic form factors containing precise information on the nuclear structure. We study the sensitivity of the magnetic form factors to structural effects…
Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometer-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques…
Photon-based spectroscopies have had a significant impact on both fundamental science and applications by providing an efficient approach to investigate the microscopic physics of materials. Together with the development of synchrotron…