Impact of dipole-dipole interactions on motility-induced phase separation
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The interplay of superconductivity and magnetism is investigated for systems with dimensions ranging from the mesoscopic to the atomic scale by scanning tunneling microscopy (STM) at millikelvin temperatures and by numerical calculations. Based on geometri ...
Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...
Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...
A novel hierarchy of coarse-grain, sequence-dependent, rigid-base models of B-form DNA in solution is introduced. The hierarchy depends on both the assumed range of energetic couplings, and the extent of sequence dependence of the model parameters. A signi ...
We present a new generation of coarse-grained (CG) potentials that account for a simplified electrostatic description of soluble proteins. The treatment of permanent electrostatic dipoles of the backbone and polar side-chains allows to simulate proteins, p ...
In numerous biological processes that constitute the base of living organisms, protein function is fundamentally related to internal dynamics occurring on μs-ms time scales that can give rise to chemical exchange contributions to relaxation. In a heteronuc ...
In the real world, diffusion-limited reactions in chemistry and biology mostly occur in crowded environments, such as macromolecular complex formation in the cell. Despite the paramount importance of such phenomena, theoretical approaches still mainly rely ...
Solid-state NMR can provide atomic-resolution information about protein motions occurring on a vast range of time scales under similar conditions to those of Xray diffraction studies and therefore offers a highly complementary approach to characterizing th ...
We study the spin dynamics in arrays of densely packed submicron Ni80Fe20 wires which form one-dimensional magnonic crystals. They are subject to an in-plane magnetic field H being collinear with the wires. In the case when neighboring wires are magnetized ...