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The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
Self-assembly processes allow us to design and create complex nanostructures using molecules as building blocks and surfaces as scaffolds. This autonomous driven construction is possible due to a complex thermodynamic balance of…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The self-assembly of metallic colloidal clusters (so called plasmonic metamolecules) has been viewed as a versatile, but highly effective approach for the materialization of the metamaterials exhibiting artificial magnetism at optical…
The properties and applications of metallic nanoparticles are inseparably connected not only to their detailed morphology and composition, but also to their structural configuration and mutual interactions. As a result, the assemblies often…
Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…
Based on experimental and simulation methods we helped develop, we are advancing mechanistic understanding of how self-assembled NC metamaterials can produce distinctive near- and far-field optical properties not readily achievable in…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Hierarchical self-assembly arranges nanostructures at different length scales. It gradually becomes an effective method of fabricating artificial metamaterials from composite nanostructures tailored for a particular response. Hierarchical…
A continuum, post-deposition mesoscopic model of a Moir\'e-regulated self-assembly of metal nanoclusters on a twisted bilayer graphene is presented. Quasi-two-dimensional nanocluster-like steady states at a low adsorbate coverage are…
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…
We investigate the self-assembly (crystallisation) of particles with hard cores and isotropic, square-well interactions, using a Monte Carlo scheme to simulate overdamped Langevin dynamics. We measure correlation and response functions…
The ability to create micro/nano patterns of organic self-assembled monolayers on semiconductor surfaces is crucial for fundamental studies and applications in a number of emerging fields in nanoscience. Here, we demonstrate the patterning…
The deliberate control over the spatial arrangement of nanostructures is the desired goal for many applications as e.g. in data storage, plasmonics or sensor arrays. Here we present a novel method to assist the self-assembly process of…
Self-assembly processes provide the means to achieve scalable and versatile metamaterials by "bottom-up" fabrication. Despite their enormous potential, especially as a platform for energy materials, self-assembled metamaterials are often…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
We study the self-assembly of magnetic colloids using the Stockmayer (SM) model characterized by short-range Lennard-Jones interactions and long-range dipole-dipole interactions. Using molecular dynamics simulations, we design cooling…
Nanocrystals, used as building blocks, may self-assemble in long-range ordered assemblies socalled supracrystals. Different structures FCC, BCC but also Frank-Kasper phases have been observed and the roles of the soft ligands surrounding…