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The rapid progress in nanofabrication technologies has led to the emergence of new classes of nanodevices and structures. At the atomic scale of novel nanostructured semiconductors the distinction between new device and new material is…

In this thesis, we propose to tackle this important issue by designing and realizing a novel nano-optical device based on the use of a photonic crystal (PC) structure to generate an efficient coupling between the external source and a NA.…

Cryo-electron tomography (cryo-ET) has emerged as a powerful tool for studying the structural heterogeneity of proteins and their complexes, offering insights into macromolecular dynamics directly within cells. Driven by recent…

Catalyst design is crucial for materials synthesis, especially for complex reaction networks. Strategies like collaborative catalytic systems and multifunctional catalysts are effective but face challenges at the nanoscale. Carbon nanotube…

The thermal properties of amorphous and crystalline phases in chalcogenide phase change materials (PCM) play a key role in device performance for non-volatile random-access memory. Here, we report the nanothermal morphology of amorphous and…

Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…

When hydrogen atoms occupy interstitial sites in metal lattices, they form metal hydrides (MHx), whose structural and electronic properties can differ significantly from the host metals. Owing to the small size of hydrogen atom and its…

We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…

Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…

Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…

Hypothesis: Sample-spanning particle networks are used to induce structure and a yield stress, necessary for 3D printing of porous ceramics and paints. In capillary suspensions, a small quantity of immiscible secondary fluid is incorporated…

The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…

Cryo-electron tomography (Cryo-ET) is a 3D imaging technique that enables the systemic study of shape, abundance, and distribution of macromolecular structures in single cells in near-atomic resolution. However, the systematic and efficient…

Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at…

The properties of bulk nanostructured materials are often controlled by atomic scale features like segregation along defects or composition gradients. Here we discuss about the complimentary use of TEM and APT to obtain a full description…

Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…

Atomic resolution imaging in transmission electron microscopy (TEM) and scanning TEM (STEM) of light elements in electron-transparent materials has long been a challenge. Biomolecular materials, for example, are rapidly altered when…

In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…

Much of the exotic functionality of prime interest in quantum materials emerges from structural and electronic ground states that can only be accessed at cryogenic temperatures. Understanding device operation therefore requires structural…

Thermally aware design of 2.5D and 3D advanced packaging systems will require fast, accurate, and powerful thermal analysis of chiplets, stacks, and packages. These systems contain multiple materials with non-linear heat transfer properties…