相关论文: Magnetic on-surface assemblies predicted from a pi…
Recently, a homogenization procedure has been proposed, based on the tight lower bounds of the Bergman-Milton formulation, and successfully applied to dilute ternary nanocomposites to predict optical data without using any fitting…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
Recently, plasmonic nanofluids (i.e., a suspension of plasmonic nanoparticles in a base fluid) have been widely employed in direct-absorption solar collectors because the localized surface plasmon supported by plasmonic nanoparticles can…
A new method based on the combination of small-anglescattering, reverse Monte Carlo simulations, and an aggregate recognition algorithm is proposed to characterize the structure of nanoparticle suspensions in solvents and polymer…
Fabrication of diamond structures by self-assembly is a fundamental challenge in making three-dimensional photonic crystals. We simulate a system of model hard particles with attractive patches and show that they can self-assemble into a…
Rigorous understanding of the self-assembly of colloidal nanocrystals is crucial to the development of tailored nanostructured materials. Despite extensive studies, a mechanistic understanding of self-assembly under non-equilibrium driven…
Well-ordered organic molecular layers on oxide surfaces are key for organic electronics. Using a combination of scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) we probe the structures of copper…
The study of metallic nanoparticles has a long tradition in linear and nonlinear optics [1], with current emphasis on the ultrafast dynamics, size, shape and collective effects in their optical response [2-6]. Nanoparticles also represent…
Nanoparticles introduced in living cells are capable of strongly promoting the aggregation of peptides and proteins. We use here molecular dynamics simulations to characterise in detail the process by which nanoparticle surfaces catalyse…
Mechanochemistry is becoming an established method for the sustainable, solid-phase synthesis of scores of nano-materials and molecules, ranging from active pharmaceutical ingredients to materials for cleantech. Yet we are still lacking a…
The magnetic-field-induced assembly of magnetic nanoparticles (NPs) provides a unique and flexible strategy in the design and the fabrication of functional nanostructures and devices. We have investigated the field-driven self-assembly of…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
We wish to understand the macroscopic plastic behaviour of metals by upscaling the micro-mechanics of dislocations. We consider a highly simplified dislocation network, which allows our microscopic model to be a one dimensional particle…
The precise arrangement of microscopic objects is critical to the development of functional materials and ornately patterned surfaces. Here, we present an acoustics-based method for the rapid arrangement of microscopic particles into…
De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely on black-box stochastic sampling, providing limited control…
Metals are ideal tracers of the baryonic cycle within halos. Their composition is a fossil record connecting the evolution of the various stellar components of galaxies to the interaction with the environment by in- and outflows. The…
Thiol-based self-assembled monolayers (SAMs) on gold surfaces are one of the fundamental building blocks of molecular electronics. The strong chemical affinity of the gold and sulfur (Au-S) enables the formation of close-packed SAMs, but it…
While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present…
Amorphous materials are integral part of todays technology, they commonly are performant and versatile in integration. Consequently, future applications increasingly aim to harvest the potential of the amorphous state. Establishing its…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…