Related papers: Conjugation in hydrogen-bonded systems
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
It is found experimentally that the coexistence region of a vapor-liquid system or a binary mixture is substantially narrowed when the fluid is confined in a aerogel with a high degree of porosity (e.g. of the order of 95% to 99%). A…
The work is devoted to the investigation of physical nature of H-bond. The H-bond potential $\Phi_{H} (r,\Omega)$ is studied as an irreducible part of the interaction energy of water molecules. It is defined as a difference between…
In liquid pnictogens, quasi-stable structures can be formed near melting temperature. The nature of their stability does not have the unified point of view. In the present work, the task of determining the degree of atomic bonding in these…
We analyze the stability of micro-domains of ligand-receptor bonds that mediate the adhesion of biological model membranes. After evaluating the effects of membrane fluctuations on the binding affinity of a single bond, we characterize the…
The role of saturation for cluster formation in finite systems such as atomic nuclei is analyzed by considering three length-scale ratios, and performing deformation-constrained self-consistent mean-field calculations. The effect of…
Population heterogeneity is ubiquitous among active living systems, but little is known about its role in determining their spatial organization and large-scale dynamics. Combining evidence from synthetic active fluids assembled from…
In this work, we have used the liquid-drop model in the context of stabilized jellium model, to study the stability of $Z$-ply charged metal clusters of different species against fragmentation. We have shown that on the one hand, singly…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
We consider homogeneous crystallisation rates in confocal microscopy experiments on colloidal nearly hard spheres at the single particle level. These we compare with Brownian dynamics simuations by carefully modelling the softness in the…
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules,…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Electron transport through disordered quasi one-dimensional quantum systems is studied. Decoherence is taken into account by a spatial distribution of virtual reservoirs, which represent local interactions of the conduction electrons with…
During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structure. We found that the H-bond length keeps decreasing, while…
Current nonlinear optical materials face a conventional limitation on the tradeoff between band gap and birefringence, especially in the deep UV spectral region. To circumvent such a dilemma, we propose a general principle, a…
Dynamic stabilization of atomic hydrogen against ionization in high-frequency single- and two-color, circularly polarized laser pulses is observed by numerically solving the three-dimensional, time-dependent Schr\"odinger equation. The…
We illustrate the description of correlated subsystems by studying the simple two-body Hydrogen atom. We study the entanglement of the electron and proton coordinates in the exact analytical solution. This entanglement, which we quantify in…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
The recent discovery of superconductivity under high pressure in the ladder compound BaFe$_2$S$_3$ has opened a new field of research in iron-based superconductors with focus on quasi one-dimensional geometries. In this publication, using…
Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…