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Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
From soap-covered dishes to freshly cleaned floors, surfactants can make surfaces slippery; yet, the underlying mechanism remains poorly understood. Here, we identify the molecular origin behind this ubiquitous phenomenon using macroscopic…
Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…
Compliant mechanisms have significant potential in precision applications due to their ability to guide motion without contact. However, an inherent vulnerability to fatigue and mechanical failure has hindered the translation of compliant…
Gradient metasurface, formed by a set of subwavelength unit cells with different phase modulation, is widely used in polarized beam splitting (BS) in the classical and quantum optics. Specifically, its phase gradient allows the path and…
Strong light-matter coupling has garnered significant attention for its potential to optimize optoelectronic responses. In this study, we designed open cavities featuring non-local metasurfaces composed of aluminum nanoparticle arrays. The…
Surfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases and their transition kinetics in situ remains challenging.…
Immobilization of polyoxometalates (POMs) onto oxides is relevant to many applications in the fields of catalysis, energy conversion/storage or molecular electronics. Optimization and understanding the molecule/oxide interface is crucial to…
The ability to follow Moore's Law has been the basis of the tremendous success of the semiconductor industry in the past decades. To date, the greatest challenge for device scaling is the required replacement of silicon dioxide-based gate…
Covering elastic substrates with stiff biomimetic scales significantly alters the bending behavior via scales engagement. This engagement is the dominant source of nonlinearity in small deflection regime. As deformation proceeds, an…
With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…
We demonstrate strong coupling between molecular excited states and surface plasmon modes of a slit array in a thin metal film. The coupling manifests itself as an anti-crossing behavior of the two newly formed polaritons. As the coupling…
The bottom-up synthesis of carbon based nanomaterials directly on semiconductor surfaces allows to decouple their electronic and magnetic properties from the substrates. However, the lack of reactivity on these non-metallic surfaces hinders…
The creation of nanoscale lasers that operate above a coherent threshold is a challenging problem. We propose a way to circumvent this issue using systems in which a strong coupling regime is achieved between the light and the active…
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
Surface oxides are associated with two-level systems (TLSs) that degrade the performance of niobium-based superconducting quantum computing devices. To address this, we introduce a predictive framework for selecting metal capping layers…
Collision between rigid three-dimensional objects is a very common modelling problem in a wide spectrum of scientific disciplines, including Computer Science and Physics. It spans from realistic animation of polyhedral shapes for computer…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
The role of higher order coupling of surface vibrations to the relative motion in heavy-ion fusion reactions at near-barrier energies is investigated. The coupled channels equations are solved to all orders, and also in the linear and the…