Related papers: To better understand the formation of short-chain …
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…
We characterize the role of charge correlations in the adsorption of a short, rod-like anionic polyelectrolyte onto a similarly charged membrane. Our theory reveals two different mechanisms driving the like-charge polyelectrolyte-membrane…
While stretching of most polymer chains leads to rather featureless force-extension diagrams, some, notably DNA, exhibit non-trivial behavior with a distinct plateau region. Here we propose a unified theory that connects force-extension…
We are presenting a new method of processing polystyrene-silica nanocomposites, which results in a very well-defined dispersion of small primary aggregates (assembly of 15 nanoparticles of 10 nm diameter) in the matrix. The process is based…
We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias…
The goal of our work has been the incorporation of single wall carbon nanotubes (SWCNTs) in Langmuir-Blodgett organic multilayers. We deposited multilayers consisting of six cadmium behenate (CdBe) layers alternated with one layer of…
DNA nanotechnology allows for the realization of complex nanoarchitectures in which the spatial arrangements of different constituents and most functions can be enabled by DNA. When optically active components are integrated in such…
The role of ionic interactions between sodium dodecyl sulfate, SDS, and sapphire surfaces have been studied using specular neutron reflection to determine the structure and composition of adsorbed surfactant layers. Increasing the pH of the…
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…
The three-dimensional organization of chromatin is thought to play an important role in controlling gene expression. Specificity in expression is achieved through the interaction of transcription factors and other nuclear proteins with…
Recent studies have pointed the importance of polyelectrolyte assembly in the elaboration of innovative nanomaterials. Beyond their structures, many important questions on the thermodynamics of association remain to be answered. Here, we…
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
Extending chip performance beyond current limits of miniaturisation requires new materials and functionalities that integrate well with the silicon platform. Germanium fits these requirements and has been proposed as a high-mobility channel…
The DNA duplex may be locally strongly bent in complexes with proteins, for example, with polymerases or in a nucleosome. At such bends, the DNA helix is locally in the non-canonical forms A (with a narrow major groove and a large amount of…
2D materials and their monolayers have attracted widespread interest by virtue of their unique electronic and optical properties. In addition to their remarkable physical characteristics, their atomically thin nature enables their…
The assembly of colloidal particles at liquid/liquid or air/liquid interfaces is a versatile procedure to create microstructured monolayers and study their behavior under compression. When combined with soft and deformable particles such as…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
Dynamics of the polymorphic A<->B transitions in DNA is compared for two polypurine sequences, poly(dA).poly(dT) and poly(dG).poly(dC), long known to exhibit contrasting properties in experiments. In free molecular dynamics simulations…
A simple model of a circularly closed dsDNA in a poor solvent is considered as an example of a semi-flexible polymer with self-attraction. To find the ground states, the conformational energy is computed as a sum of the bending and…
In this letter, we study the structure-transport property relationships of small ligand intercalated DNA molecules using a multiscale modelling approach where extensive ab-initio calculations are performed on numerous MD-simulated…