Related papers: Topical Review: Extracting Molecular Frame Photoio…
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…
We present a theoretical study on polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) emitted from $1s$ orbital of oxygen atom of dissociating dicationic carbon monoxide CO$^{2+}$. Due to the…
Photoemission orbital tomography provides direct access from laboratory measurements to the real-space molecular orbitals of well-ordered organic semiconductor layers. Specifically, the application of phase retrieval algorithms to…
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM)…
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…
An iterative method is derived for image reconstruction. Among other attributes, this method allows constraints unrelated to the radiation measurements to be incorporated into the reconstructed image. A comparison is made with the widely…
Realistic modeling of stellar spectra requires accurate radiative opacity coefficients. Owing to the fragmentary nature of existing data from rigorous quantum-mechanical calculations, photoionization coefficients based on the…
The aim of this paper is to establish a nonlinear variational approach to the reconstruction of moving density images from indirect dynamic measurements. Our approach is to model the dynamics as a hyperelastic deformation of an initial…
Even though the term `organic electronics' evokes rather organic devices, a significant part of its scope deals with physical properties of `active elements' such as organic films and interfaces. Examination of the film growth and the…
Schemes for X-ray imaging single protein molecules using new x-ray sources, like x-ray free electron lasers (XFELs), require processing many frames of data that are obtained by taking temporally short snapshots of identical molecules, each…
Ionization profile monitors (IPMs) are widely used in particle accelerators for fast evaluation of parameters of high energy beams. Due to the space-charge effects and several other physical reasons, as well as due to instrumental effects,…
Molecular emission from the galactic and extragalactic interstellar medium (ISM) is often used to determine the physical conditions of the dense gas. However, even from spatially resolved regions, the observed molecules are not necessarily…
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…
For tracing the spatiotemporal evolution of electronic systems, we suggest and analyze theoretically a setup that exploits the excellent spatial resolution based on scanning tunneling microscopy techniques combined with the temporal…
We contribute to the mathematical modeling and analysis of magnetic particle imaging which is a promising new in-vivo imaging modality. Concerning modeling, we develop a structured decomposition of the imaging process and extract its core…
The methods for studying the epoch of cosmic reionization vary from full radiative transfer simulations to purely analytical models. While numerical approaches are computationally expensive and are not suitable for generating many mock…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
Protein rotational kinetics are essential for understanding macromolecular behavior in crowded environments, yet measuring these dynamics at solid-liquid interfaces remains a significant challenge due to low signal strengths. Here, we…
On large angular scales, the polarization of the CMB contains information about the evolution of the average ionization during the epoch of reionization. Interpretation of the polarization spectrum usually requires the assumption of a fixed…
Photoelectron momentum distributions (PMDs) from atoms and molecules undergo qualitative changes as laser parameters are varied. We present a model to interpret the shape of the PMDs. The electron's motion is guided by a fictitious particle…