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In columnar assemblies of helical bio-molecules the azimuthal degrees of freedom, i.e. rotations about the long axes of molecules, may be important in determining the structure of the assemblies especially when the interaction energy…
At high densities fluids of strongly dipolar spherical particles exhibit spontaneous long-ranged orientational order. Typically, due to demagnetization effects induced by the long range of the dipolar interactions, the magnetization…
Configurations of a single semiflexible polymer is studied when it is pushed into a nanochannel in the case where the polymer persistence length $l_p$ is much longer than the channel diameter $D$, i.e. $l_p/D \gg 1$. Using numerical…
Although 1-alkanols are widely used as anesthetics and membrane-active agents, the molecular basis of their chain-length-dependent cutoff behavior remains unclear. Here, we perform extensive atomistic molecular dynamics simulations to…
Van der Waals heterostructures are a core tool in quantum material design. The recent addition of monolayer ferroelectrics expands the possibilities of designer materials. Ferroelectric domains can be manipulated using electric fields, thus…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
Thick (~50 nm) films of Hf were evaporated onto bare and oxidized Si(001) samples, and thin (~monolayer) films of Hf were evaporated onto clean Si(001)-(2x1) surfaces. Upon annealing to 1000$^/circ$C, films of HfSi2 were formed after…
In this work, we performed tight binding calculations of the electronic structure of III-V semiconductors compounds and their alloys based on the Extended H\"uckel Theory (EHT), where the H\"uckel parameters for the binary compounds were…
Protein structures can be encoded into binary sequences, these are used to define a Hamming distance in conformational space: the distance between two different molecular conformations is the number of different bits in their sequences.…
Connectedness percolation phenomena in two-dimensional packings of elongated particles (discorectangles) were studied numerically. The packings were produced using random sequential adsorption (RSA) off-lattice model with preferential…
We describe a systematic study of the synthesis, microstructure and magnetization of hybrid ferromagnet-semiconductor nanomaterials comprised of MnAs nanoclusters embedded in a p-doped GaAs matrix. These samples are created during the in…
We examined what determines the designability of 2-letter codes (H and P) lattice proteins from three points of view. First, whether the native structure is searched within all possible structures or within maximally compact structures.…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
In this paper, we review the literature on statistical long-range correlation in DNA sequences. We examine the current evidence for these correlations, and conclude that a mixture of many length scales (including some relatively long ones)…
Ternary transition-metal nitrides with layered crystal structures host anisotropic bonding and reduced dimensionality that may enable unconventional electronic and magnetic behavior. Yet, synthesis of such nitride thin films remains…
We study how the three-dimensional shape of rigid filaments determines the microscopic dynamics and macroscopic rheology of entangled semi-dilute Brownian suspensions. To control the filament shape we use bacterial flagella, which are…
Structural colours have drawn wide attention for their potential as a future printing technology for various applications, ranging from biomimetic tissues to adaptive camouflage materials. However, an efficient approach to realise robust…
Motivated by the possibility to load multi-color fermionic atoms in optical lattices, we study the entropy dependence of the properties of the one-dimensional antiferromagnetic SU(N) Heisenberg model, the effective model of the SU(N)…
On the basis of a microscopic theory, the signatures of many-particle correlations in Two-Dimensional Fourier-Transform Spectra (2D-FTS) of semiconductor nanostructures are identified and compared to experimental data. Spectra in the photon…
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the…