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Type, degree and evolution of structural order are important aspects for understanding and controlling the properties of highly spin polarized Heusler compounds, in particular with respect to the optimal film growth procedure. In this work,…
Various nuclear structure observables are evaluated employing low-momentum nucleon-nucleon (NN) potentials $V_{\rm low-k}$ derived from the CD-Bonn and Nijmegen NN interactions $V_{NN}$. By construction, the high momentum modes of the…
Helical or coiled nanostructures have been object of intense experimental and theoretical studies due to their special electronic and mechanical properties. Recently, it was experimentally reported that the dynamical response of foamlike…
Filamentary structures are often identified in column density maps of molecular clouds, and appear to be important for both low- and high-mass star formation. Theoretically, these structures are expected to form in regions where the…
Quantum correlations are a fundamental property of quantum many-body states. Yet they remain experimentally elusive, hindering certification of genuine quantum behavior, especially in quantum materials. Here we show that the…
Nanoscale ferroelectrics that can be integrated into microelectronic fabrication processes are highly desirable for low-power computing and non-volatile memory devices. However, scalable novel ferroelectric materials, such as hafnium oxide…
A reduced protein model with five to six atoms per amino acid and five amino acid types is developed and tested on a three-helix-bundle protein, a 46-amino acid fragment from staphylococcal protein A. The model does not rely on the widely…
Proposals to determine biomolecular structures from diffraction experiments using femtosecond X-ray free-electron laser (XFEL) pulses involve a conflict between the incident brightness required to achieve diffraction-limited atomic…
We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio…
This is the first report on the critical nature of nanolattice formability of different particle size (~4-10nm) of monodispersed nickel nanoparticles. They exhibit strikingly hexagonal close-packed (hcp) nanolattices without extra forces,…
The magnetic state and magnetic coupling of individual atoms in nanoscale structures relies on a delicate balance between different interactions with the atomic-scale surrounding. Using scanning tunneling microscopy, we resolve the…
The conformational dynamics of single-stranded nucleic acids are fundamental for nucleic acid folding and function. However, their elementary chain dynamics have been difficult to resolve experimentally. Here we employ a combination of…
We calculate the dynamical structure factor S(q, {\omega}) of a weakly interacting helical edge state in the presence of a magnetic field B. The latter opens a gap of width 2B in the single-particle spectrum, which becomes strongly…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
We introduce a model of thermalized conformations in space of RNA -or single stranded DNA- molecules, which includes the possibility of hairpin formation. This model contains the usual secondary structure information, but extends it to the…
DNA nanostructures with programmable shape and interactions can be used as building blocks for the self-assembly of crystalline materials with prescribed nanoscale features, holding a vast technological potential. Structural rigidity and…
The configuration interaction approach to nuclear structure uses the effective Hamiltonian in a finite orbital space. The various parts of this Hamiltonian and their interplay are responsible for specific features of physics including the…
Single-filament tracing has been a valuable tool to directly determine geometrical and mechanical properties of entangled polymer networks. However, systematically verifying how the stiffness of the tracer filament or its molecular…
In recent experiments involving PNIPAM copolymers it has been observed that stable spherical nanoparticles are being formed by association of several chains in poor aqueous solution instead of aggregation. This type of mesoscopic structures…