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Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
Throughout our history, we, humans, have sought to better control and understand our environment. To this end, we have extended our natural senses with a host of sensors-tools that enable us to detect both the very large, such as the…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as…
Molecular self-assembly on surfaces constitutes a powerful method for creating tailor-made surface structures with dedicated functionalities. Varying the intermolecular interactions allows for tuning the resulting molecular structures in a…
With much advancement in the field of nanotechnology, bioengineering and synthetic biology over the past decade, microscales and nanoscales devices are becoming a reality. Yet the problem of engineering a reliable communication system…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
The locomotion of flexible membrane-like organisms on top of curved surfaces appears in different contexts and scales. Still, such dynamics have not yet been quantitatively modeled and no realization of such motion in manmade systems has…
Swarming behavior, where coherent motion emerges from the interactions of many mobile agents, is ubiquitous in physics and biology. Moreover, there are many efforts to replicate swarming dynamics in mobile robotic systems which take…
Linear bio-molecular motors move unidirectionally along a track by coordinating several different processes, such as fuel (ATP) capture, hydrolysis, conformational changes, binding and unbinding from a track, and center-of-mass diffusion. A…
As engineering advances toward the nanoscale, understanding design principles for molecular motors becomes increasingly valuable. Many molecular motors consist of coupled components transducing one free-energy source into another. Here, we…
Theoretically, the presence of a metallic nanoparticle enhances the intermolecular energy transfer. We calculate this enhancement factor with a modal approach pertaining analytical results in the case of a nanosphere. We calculate the…
Molecular spiders are synthetic molecular motors based on DNA nanotechnology. While natural molecular motors have evolved towards very high efficiency, it remains a major challenge to develop efficient designs for man-made molecular motors.…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
This paper describes a design of a molecular propagation system in molecular communication. Molecular communication is a new communication paradigm where biological and artificially-created nanomachines communicate over a short distance…
Azobenzene based molecules have the property of isomerizing when illuminated. In relation with that photoisomerization property, azobenzene containing materials are the subject of unexplained massive mass transport. In this work we use an…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
Supramolecular chemistry has allowed the production, by self-assembly, of inorganic complexes with a [N x N] square matrix-like configuration of N^2 metal centers. Interest in these systems is driven by the potential applications in…