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Precise control of surface properties including electrical characteristics, wettability, and friction is a prerequisite for manufacturing modern organic electronic devices. The successful combination of bottom up approaches for aligning and…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…
Area-selective atomic layer deposition (AS-ALD) is an emerging technology in semiconductor manufacturing. However, accurately understanding inhibitor reactivity on surfaces remains challenging, particularly when the substrate is amorphous.…
The ability to assemble mesoscopic colloidal lattices above a surface is important for fundamental studies related with nucleation and crystallization, but also for a variety of technological applications in photonics and micro-engineering.…
Complex organic molecules (COMs) have been widely observed in molecular clouds and protostellar environments. One of the formation mechanisms of COMs is radical reactions on the icy grain surface driven by UV irradiation. While many…
Oxidation of SiC produces SiO2 while CO is released. A `reoxidation' step at lower temperatures is, however, necessary to produce high-quality SiO2. This step is believed to cleanse the oxide of residual C without further oxidation of the…
We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias…
We demonstrated crystalline silicon-on-sapphire (c-SOS) metasurfaces that convert a Gaussian beam into arrays of complex optical traps, including arrays of optical bottle beams that trap atoms in dark regions interleaved with bright tweezer…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
Inspired by recent advances in atomic homo and heterostructures, we consider the vertical stacking of plasmonic lattices as a new degree of freedom to create a coupled system showing a modified optical response concerning the monolayer. The…
We have developed and experimentally demonstrated an improved electrostatic deflector for the spatial separation of molecules according to their dipole-moment-to-mass ratio. The device features a very open structure that allows for…
Featuring excellent coherence and operated parallelly, ultracold atoms in optical lattices form a competitive candidate for quantum computation. For this, a massive number of parallel entangled atom pairs have been realized in…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
Scaffold proteins organize cellular processes by bringing signaling molecules into interaction, sometimes by forming large signalosomes. Several of these scaffolds are known to polymerize. Their assemblies should therefore not be understood…
Entanglement is crucial to many quantum applications including quantum information processing, simulation of quantum many-body systems, and quantum-enhanced sensing. Molecules, because of their rich internal structure and interactions, have…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…
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:…
Motivation: The scalable identification of bioactive compounds is essential for contemporary drug discovery. This process faces a key trade-off: structural screening offers scalability but lacks biological context, whereas high-content…