Related papers: Ion Binding Sites and their Representations by Qua…
Ionic microgels are soft colloidal particles, composed of crosslinked polymer networks, that ionize and swell when dispersed in a good solvent. Swelling of these permeable, compressible particles involves a balance of electrostatic,…
It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…
We present a new approach to constrain the spectral energy distribution of the intergalactic UV background observationally by studying metal absorption systems. We study single-component metal line systems exhibiting various well-measured…
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
The stability and dynamics of a double-stranded DNA (dsDNA) is affected by the preferential occupancy of small monovalent molecular ions. Small metal and molecular ions such as sodium and alkyl ammonium have crucial biological functions in…
The progress in understanding the behavior of glassy mixed ionic conductors within the concept of the defect model for the mixed mobile ion effect (V. Belostotsky, J. Non-Cryst. Solids 353 (2007) 1078) is reported. It is shown that in a…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have…
We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction singles (CIS) approximation. This model captures a number of…
The interplay between bacterial chromosome organization and functions such as transcription and replication can be studied in increasing detail using novel experimental techniques. Interpreting the resulting quantitative data, however, can…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…
We investigate a quasicontinuum method by means of analytical tools. More precisely, we compare a discrete-to-continuum analysis of an atomistic one-dimensional model problem with a corresponding quasicontinuum model. We consider next and…
Bioelectrochemical systems are electrochemical cells that rely on conductive biofilms covering an electrode. We consider the example of a microbial fuel cell, and we derive a dynamic model of ion transport, biochemical reactions and…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
We study the dynamics of ionic liquids in a thin slit pore geometry. Beginning with the classical and dynamic density functional theories for systems of charged hard spheres, an asymptotic procedure leads to a simplified model which…
Molecular wires are essential components for future nanoscale electronics. However, the preparation of individual long conductive molecules is still a challenge. MMX metal-organic polymers are quasi-one-dimensional sequences of single…
A minimal model of ionic aggregation in concentrated ZnCl$_2$ is developed, guided by molecular dynamics simulations with a machine-learned potential. It explicitly incorporates solvent-site depletion, correlated chloride binding, and…
We discuss recent theoretical developments in low-energy heavy-ion reactions. To this end, we put emphasis on a viewpoint of probing nuclear shapes with heavy-ion reactions. We first discuss a single-channel problem with an optical…