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During the last decade, an increasing importance has been given to the feedback of mechanical stresses on the chemical diffusion and, further, on corrosion. Many works point the active role of stresses on the material ageing especially on…
A flat sheet programmed with a planar pattern of spontaneous shape change will morph into a curved surface. Such metric mechanics is seen in growing biological sheets, and may be engineered in actuating soft matter sheets such as…
We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…
Lubrication forces depend to a high degree on elasticity, texture, charge, chemistry, and temperature of the interacting surfaces. Therefore, by appropriately designing surface properties, we may tailor lubrication forces to reduce…
Energy and charge transfer between molecules and metal surfaces underpin heterogeneous catalysis, surface-enhanced spectroscopies and plasmon-driven chemistry, yet the microscopic origins of vibrational excitation at metal interfaces remain…
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…
We demonstrate an unexpectedly strong surface-plasmonic absorption at the interface of silver and high-index dielectrics based on electron and photon spectroscopy. The measured bandwidth and intensity of absorption deviate significantly…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
Thin molecular films under model conditions are often exploited as benchmarks and case studies to investigate the electronic and structural changes occurring on the surface of metallic electrodes. Here we show that the modification of a…
We perform simulations and experiments on an oscillating atomic force microscope cantilever approaching a surface, where the intermodulation response of the cantilever driven with two pure harmonic tones is investigated. In the simulations,…
Living cells establish long-range orientational order through collective alignment, giving rise to topological defects whose functional relevance is increasingly recognized in tissue organization and morphogenesis. Engineered topographical…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
We investigate the folding and forced-unbinding transitions of adsorbed semiflexible polymer chains using theory and simulations. These processes describe biologically relevant phenomena that include adhesive interactions between proteins…
Surface diffusion on metal oxides is key in many areas of materials technology, yet it has been scarcely explored at the atomic scale. This work provides phenomenological insights from scanning tunneling microscopy on the link between…
Interfaces play a substantial role for the functional properties of structured magnetic materials and magnetic multilayers. Modeling the functional behavior of magnetic materials requires the treatment of the relevant phenomena at the…
The influence of morphology on the optical properties of silver nanoparticles is studied. A general relationship between the surface plasmon resonances and the morphology of each nanoparticle is established. The optical response is…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…