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We consider the interaction of electromagnetic radiation of arbitrary polarization with multi-level atoms in a self-consistent manner, taking into account both spatial and temporal dependencies of local fields. This is done by numerically…
In metal nanoparticles (NPs) supracrystals, the metallic core provides some key properties, e.g. magnetization, plasmonic response or conductivity, with the ligand molecules giving rise to others like solubility, assembly or interaction…
In this study, we demonstrated experimentally that formation of chains and islands of oxygen vacancies in hafnium sub-oxides (HfO$_x$, $x<2$) leads to percolation charge transport in such dielectrics. Basing on the model of…
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…
We study a particular class of relativistic nuclear energy density functionals in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance (high-momentum) correlations, as…
We study how the orientational correlations of DNA confined to nanochannels depend on the channel diameter D by means of Monte Carlo simulations and a mean-field theory. This theory describes DNA conformations in the experimentally relevant…
The peculiar linear temperature-dependent swelling of core-shell microgels has been conjectured to be linked to the core-shell architecture combining materials of different transition temperatures. Here the structure of pNIPMAM-core and…
Computer modeling of formation of the one-dimensional and three-dimensional monatomic nanostructures by the method of atom-atom potentials was done. The arrangement of atoms was defined on the basis of the energy minimum. Our calculations…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
In this work we investigate the electronic transport along model DNA molecules using an effective tight-binding approach that includes the backbone on site energies. The localization length and participation number are examined as a…
A summary of photo- and electrochemical surface modifications applied on single-crystalline chemical vapor deposition (CVD) diamond films is given. The covalently bonded formation of amine- and phenyl-linker molecule layers are…
Liquid-liquid crystal phase separation (LLCPS) occurs in many industrial and biological settings. To date the states of the separated condensed liquid crystals have been found to be nematic, columnar, or smectic phases. Interestingly, when…
Combining unique geometric and magnetic anisotropy in barium hexaferrites has the potential to enhance the performance of advanced technological applications, such as data storage, spintronics, and medicine. Here, we report the synthesis…
The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…
We study the quasiparticle band structure of isolated, infinite HF and HCl bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic…
Ferrogels, i.e., hydrogels loaded with magnetic nanoparticles, have the ability to deform in external magnetic fields. The precise shape of deformation and the alignment of the gel in the field, however, depend on the interplay of several…
Formation of microstructure in homogeneous associated liquids is analysed through the density-density pair correlation functions, both in direct and reciprocal space, as well as an effective local one-body density function. This is…
The phase coexistence of chemically ordered L1_0 and chemically disordered structures within binary alloys is investigated, using the NiMn system as an example. Theoretical and numerical predictions of the signatures one might expect in…
We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…
We investigate the air-induced degradation of few-layer hafnium diselenide (HfSe$_2$) through combined experimental and theoretical approaches. AFM and SEM reveal the formation of selenium-rich spherical features upon ambient exposure,…