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The strength of the spin-orbit interaction relevant to transport in a low dimensional structure depends critically on the relative geometrical arrangement of current carrying orbitals. Recent tight-binding orbital models for spin transport…
Helical multishell gold nanowire is studied theoretically for the formation mechanism of helical domain boundary. Nanowires with the wire length of more than 10 nm are relaxed by quantum mechanical molecular dynamics simulation with…
We perform off-lattice, canonical ensemble molecular dynamics simulations of the self-assembly of long segmented copolymers consisting of alternating, tunably attractive and hydrophobic {\em binder} domains, connected by hydrophilic {\em…
The response of a short DNA segment to bending is studied, taking into account the anisotropy in the bending rigidities caused by the double-helical structure. It is shown that the anisotropy introduces an effective nonlinear twist-bend…
Fe3PO4O3 forms a non-centrosymmetric lattice structure (space group R3m) comprising triangular motifs of Fe^{3+} coupled by strong antiferromagnetic interactions (|\Theta_{CW}| > 900 K). Neutron diffraction from polycrystalline samples…
Understanding the relationship between the microscopic structure and topology of a material and its macroscopic properties is a fundamental challenge across a wide range of systems. Here, we investigate the viscoelasticity of DNA nanostar…
In this work, Laser-induced magnetization dynamics of nanostructured nickel films is investigated. The influence of the nanosize is discussed considering the time-scale of hundreds of femtoseconds as well as the GHz regime. While no…
Many proteins interact with and deform double-stranded DNA in cells. Single-molecule experiments have studied the elasticity of DNA with helix-deforming proteins, including proteins that bend DNA. These experiments increase the need for…
The formation of hydrogen-bonded organic nano-structures and the role of the substrate lattice thereby were investigated by scanning tunneling microscopy. The self-organization of 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin (H2THPP)…
A minimal off-lattice model for alpha-helical proteins is presented. It is based on hydrophobicity forces and sequence independent local interactions. The latter are chosen so as to favor the formation of alpha-helical structure. They model…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
Helical molecules change their twist number under the effect of a mechanical load. We study the twist-stretch relation for a set of short DNA molecules modeled by a mesoscopic Hamiltonian. Finite temperature path integral techniques are…
Found in all eukaryotic cells, linker histones H1 are known to bind to and rearrange nucleosomal linker DNA. In vitro, the fundamental nature of H1/DNA interactions has attracted wide interest among research communities - for biologists…
The single-particle spectrum of the two nuclei 133Sb and 101Sn is studied within the framework of the time-dependent degenerate linked-diagram perturbation theory starting from a class of onshell-equivalent realistic nucleon-nucleon…
We study the role of particle geometry in the ordering of bilayers of bent-core particles using a simplified two-dimensional model. Particles are confined to two parallel one-dimensional layers and can adopt only two discrete orientations…
Heterochromatin protein 1 (HP1) participates in establishing and maintaining heterochromatin via its histone modification dependent chromatin interactions. In recent papers HP1 binding to nucleosomal arrays was measured in vitro and…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
The effective interaction between two parallel strands of helical bio-molecules, such as deoxyribose nucleic acids (DNA), is calculated using computer simulations of the "primitive" model of electrolytes. In particular we study a simple…
The necking instability is a precursor to tensile failure and rupture of materials. A quasistatically loaded free-standing uniaxial specimen typically exhibits necking at a single location, corresponding to a long wavelength bifurcation…