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3D bicontinuous two-phase materials are increasingly gaining interest because of their unique multifunctional characteristics and advancements in techniques to fabricate them. Due to their complex topological and structural properties, it…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
The architecture of novel metallic mesostructures obtained via self-organization of growing nanowires has been investigated. Seashell, fungus and lotus leafshaped structures are reproducibly formed by programmable pulse current…
Materials designed by nature commonly exhibit functional grading and laminated structures, particularly when intended for enhanced impact protection. Synthetic materials have also found success in exploiting this concept with fully dense…
Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…
The ability to manufacture tailored graphene nanostructures is a key factor to fully exploit its enormous technological potential. We have investigated nanostructures created in graphene by swift heavy ion induced folding. For our…
Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…
Due to their exceptional mechanical and chemical properties and their natural abundance, cellulose nanocrystals (CNCs) are promising building blocks of sustainable polymer composites. However, the rapid gelation of CNC dispersions has…
Polaritons in two-dimensional (2D) materials provide unique opportunities for controlling light at nanoscales. Tailoring these polaritons via gradient polaritonic surfaces with space-variant response can enable versatile light-matter…
We propose a new representation for encoding 3D shapes as neural fields. The representation is designed to be compatible with the transformer architecture and to benefit both shape reconstruction and shape generation. Existing works on…
We introduce a symmetric, gradient exclusion process within the class of non-cooperative kinetically constrained lattice gases, modelling a non-linear diffusivity in which the exchange of occupation values between two neighbouring sites…
Data-driven cell tracking and segmentation methods in biomedical imaging require diverse and information-rich training data. In cases where the number of training samples is limited, synthetic computer-generated data sets can be used to…
Tracking of plant cells in images obtained by microscope is a challenging problem due to biological phenomena such as large number of cells, non-uniform growth of different layers of the tightly packed plant cells and cell division.…
Granular materials react to shear stresses differently than do ordinary fluids. Rather than deforming uniformly, materials such as dry sand or cohesionless powders develop shear bands: narrow zones containing large relative particle motion…
The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…
Functional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron nitride or carbon (graphene) on metal…
On-surface synthesis enables the fabrication of graphene nanoribbons (GNRs) with atomic precision, allowing their electronic, optical, and magnetic properties to be tuned by engineering edge structure and width. Progress on the synthesis of…
Porous structures are widely used in various industries because of their excellent properties. Porous surfaces have no thickness and should be thickened to sheet structures for further fabrication. However, conventional methods for…
Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification technologies. In this work we carry out first principles…