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Metasurfaces offer unconventional control of light to shape optical wavefronts within two-dimensional nanoscale structures. A nanostructured metallic thin film can establish an exclusive relationship between its surface structure and…
Directed and heterogeneous hypergraphs capture directional higher-order interactions with intrinsically asymmetric functional dependencies among nodes. As a result, damage to certain nodes can suppress entire hyperedges, whereas failure of…
By means of Langevin dynamics simulations, we investigate the gel formation of randomly functionalized polymers in solution, with the ability to form both intra- and intermolecular reversible bonds. Under highly dilute conditions, these…
This is the manuscript of my "Habilitation \`a diriger des recherches", where I present the research work that I have done after my PhD, defended in 2009. The manuscript is divided in two parts. The first one is dedicated to…
Disordered networks of semiflexible filaments are common support structures in biology. Familiar examples include fibrous matrices in blood clots, bacterial biofilms, and essential components of cells and tissues of plants, animals, and…
The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a…
We study a minimal extension of the worm-like chain to describe polypeptides having alpha-helical secondary structure. In this model presence/absence of secondary structure enters as a scalar variable that controls the local chain bending…
Intrinsic properties of a compound (e.g., electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In the case of nanomaterials, these fundamental properties…
We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…
Magnetic thin film heterostructures have been widely studied for fundamental interests in the emergence of novel phenomena accompanied by the heterointerface formation as well as their promising practical potential. Combining x-ray magnetic…
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed…
We have studied the nucleation and the physical properties of a -1/2 wedge disclination line near the free surface of a confined nematic liquid crystal. The position of the disclination line has been related to the material parameters…
The unique properties of topological semimetals have strongly driven efforts to seek for new topological phases and related materials. Here, we identify a critical condition for the existence of linked nodal rings (LNRs) in symmorphic…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules exhibit preferential orientations and an…
We present a computational method to evaluate the end-to-end and the contour length distribution functions of short DNA molecules described by a mesoscopic Hamiltonian. The method generates a large statistical ensemble of possible…
The realization of single-molecule electronic devices, in which a nanometer-scale molecule is connected to macroscopic leads, requires the reproducible production of highly ordered nanoscale gaps in which a molecule of interest is…
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently…
Co2FeAl (CFA) nanoparticles (NPs) of different sizes were synthesized by chemical route. The effect of the size of NPs upon the structure and magnetization compared to its bulk counterpart was investigated. The structure and composition…
We formulate a simple Landau type model describing macroscopic behaviour recently discovered new smectic phases composed of achiral bent-shaped molecules. Films of such smectics exhibit three types of ordering related to dipole…