Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...
This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...
The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...
Nanoparticles (NPs) have wide applications in physical and chemical processes, and their individual properties (e.g., shape, size, and composition) and ensemble properties (e.g., distribution and homogeneity) can significantly affect the performance. Howev ...
Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...
Anomaly Detection systems based on Machine and Deep learning are the most promising solutions to detect cyberattacks in the industry. However, these techniques are vulnerable to adversarial attacks that downgrade prediction performance. Several techniques ...
Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted tremendous interests over the past decade, from fundame ...
Over the past decade, lead halide perovskites (LHPs) have received considerable attention thanks to their impressive optoelectronic properties. Today, LHP-based devices are one of the most efficient single-junction solar cells, with power-conversion effici ...
Coupling vibrational ion spectroscopy with highresolution ion mobility separation offers a promising approach for detailed analysis of biomolecules in the gas phase. Improvements in the ion mobility technology have made it possible to separate isomers with ...
