Related papers: Long-Range Surface-Assisted Molecule-Molecule Hybr…
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…
In this thesis, we propose to tackle this important issue by designing and realizing a novel nano-optical device based on the use of a photonic crystal (PC) structure to generate an efficient coupling between the external source and a NA.…
The integration of functional molecules onto conductive or dielectric surfaces represents a promising avenue for employing molecule-centric technologies, encompassing sensor development, electrochromic, and the facilitation of charge and…
Pi-conjugated segments - chromophores - constitute the electronically active units of polymer materials used in organic electronics. To elucidate the effect of bending of these linear moieties on elementary electronic properties such as…
We carry out a systematic theoretical investigation of Magneto Crystalline Anisotropy (MCA) of L10 FePt clusters with alternating Fe and Pt planes along the (001) direction. We calculate the structural relaxation and magnetic moment of each…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
Boron subphthalocyanine chloride is an electron donor material used in small molecule organic photovoltaics with an unusually large molecular dipole moment. Using first-principles calculations, we investigate enhancing the electronic and…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
The origins of indirect spin exchange in crystalline thin films of Copper Octabutoxy Phthalocyanine (Cu-OBPc) are investigated using Magnetic Circular Dichroism (MCD) spectroscopy. These studies are made possible by a solution deposition…
Thin-film colossal magnetoresistance manganites such as La$_{0.67}$Ca$_{0.33}$MnO$_{3}$ (LCMO) have now been intensely studied for more than a decade, but the issue of possible nanoscale electronic phase separation is not fully solved.…
Amorphous graphene or amorphous monolayer carbon (AMC) is a family of carbon films that exhibit a surprising sensitivity of electronic conductance to morphology. We combine deep learning-enhanced simulation techniques with percolation…
Molecular polaritons are hybrid states of photonic and molecular character that form when molecules strongly interact with light. Strong coupling tunes energy levels and importantly, can modify molecular properties (e.g. photoreaction…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Organic photoswitchable molecules have struggled in solid state form to fulfill their remarkable potential, in terms of photoswitching performance and long-term stability when compared to their inorganic counterparts. We report the concept…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong interaction with the electromagnetic field, to such an extent…