Related papers: Interpreting Ultrafast Electron Transfer on Surfac…
A scanning tunneling microscope is used to explore the evolution of electron and Cooper pair transport across single Mn-phthalocyanine molecules adsorbed on Pb(111) from tunneling to contact ranges. Normal-metal as well as superconducting…
Transient absorption in plasmonic materials has recently attracted attention of the chemistry and optics communities as a technique to understand dynamic processes and hot carriers generation on ultrafast timescales. In this context, hybrid…
The article reviews recent progress in the theoretical understanding of near-field surface electromagnetic phenomena in pristine and atomically doped carbon nanotubes. The phenomena involving strong coupling effects are outlined. They are…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
We investigate electron transfer processes in donor-acceptor systems with a coupling of the electronic degrees of freedom to a common bosonic bath. The model allows to study many-particle effects and the influence of the local Coulomb…
We propose a novel method to measure the interaction between an ultracold gas of neutral atoms and a surface. This solution combines an optical dipole trap reflected by the surface, a magnetic trap formed by current carrying wires embedded…
We measure the absolute absorption cross section of molecules using a matter-wave interferometer. A nanostructured density distribution is imprinted onto a dilute molecular beam through quantum interference. As the beam crosses the light…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
Trapping a Rydberg atom close to a surface is an important step towards the realisation of many proposals of quantum information or hybrid quantum systems. One of the challenges in these experiments is to overcome the electric field…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
With the increasing energy crisis and the prevalent concept of green sustainability, quantum dot materials have become a hot spot in the academic and industrial fields of chemistry. Due to unique, tailor-made photovoltaic properties based…
The d-band center model of Hammer and N{\o}rskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic…
The transfer of electrons between a solid surface and adsorbed atomic or molecular species is fundamental in natural and synthetic processes, being at the heart of most catalytic reactions and many sensors. In special cases, metallic…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
My thesis mostly focusses on the systems of porphyrin molecules adsorbed on single-crystalline metallic surfaces. Cyclic tetrapyrrole porphyrins play key roles in many important chemical and biological processes, such as oxygen transport in…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…