Related papers: Differentiating Three-Dimensional Molecular Struct…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
This work presents a combined experimental and theoretical investigation of the nuclear reaction $^{6}$Li + $^{12}$C at a laboratory energy of 68 MeV. The reaction products are identified via the standard $\Delta$E-E technique. Angular…
We investigate the structure of the medium formed in heavy ion collisions using three different models: the Color String Percolation Model (CSPM), the Core-Shell-Color String Percolation Model (CSCSPM), and the Color Glass Condensate (CGC)…
Corrections to elastic moduli, including the effective shear modulus, of a solid neutron star crust due to electron screening are calculated. At any given mass density, the crust is modelled as a body-centred cubic Coulomb crystal of fully…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
We investigate the ionization dynamics of atoms irradiated by an intense laser field using a semiclassical model that includes magnetic Lorentz force in the rescattering process. We find that, the electrons tunneled with different initial…
Three-dimensional volumetric imaging of cells allows for in situ visualization, thus preserving contextual insights into cellular processes. Despite recent advances in machine learning methods, morphological analysis of sub-nuclear…
The study of exotic nuclear structures, such as halo nuclei, is usually performed through nuclear reactions. An accurate reaction model coupled to a realistic description of the projectile is needed to correctly interpret experimental data.…
Short-pulse intense lasers have the potential to model extreme astrophysical environments in laboratories. Although there are diagnostics for energetic electrons and ions resulting from laser-plasma interactions, the diagnostics to measure…
In this dissertation, a fully object-oriented, fully relativistic, multi-dimensional Particle-In-Cell code was developed and applied to answer key questions in plasma-based accelerator research. The simulations increase the understanding of…
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…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
Advances in ultra-intense laser technology are enabling, for the first time, relativistic intensities at mid-infrared (mid-IR) wavelengths. Anticipating further experimental research in this domain, we present high-resolution two…
We report the first experimental observation of non-adiabatic field-free orientation of a heteronuclear diatomic molecule (CO) induced by an intense two-color (800 and 400 nm) femtosecond laser field. We monitor orientation by measuring…
High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…
The Electron-Ion Collider~(EIC), a forthcoming powerful high-luminosity facility, represents an exciting opportunity to explore new physics. In this article, we study the potential of the EIC to probe the coupling between axion-like…
An important ingredient for applications of nuclear physics to e.g. astrophysics or nuclear energy are the cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not possible, indirect methods like…
Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically…
We investigate the electronic structure of Ca$_{1-x}$Sr$_x$VO$_3$ using photoemission spectroscopy. Core level spectra establish an electronic phase separation at the surface, leading to distinctly different surface electronic structure…
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…