Related papers: Structure and Bonding in Small Neutral Alkali-Hali…
The morphology of clusters of galaxies may be described with a set of parameters which contain information about the formation and evolutionary history of these systems. In this paper we present a preliminary study of the morphological…
Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride…
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…
Small single crystals of Rb$_3$Ni$_2$(NO$_3$)$_7$ were obtained by crystallization from anhydrous nitric acid solution of rubidium nitrate and nickel nitrate hexahydrate. The basic elements of the crystal structure of this new compound are…
The term superalkali refers to the clusters with lower ionization energy than alkali atoms. Typical superalkali cations include a central electronegative core with excess metal ligands, OLi3+, for instance, which mimic the properties of…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
We present here our shape analysis method for a sample of 76 Galactic HII regions from MAGPIS 1.4 GHz data. The main goal is to determine whether physical properties and initial conditions of massive star cluster formation is linked to the…
Shapes and high-spin properties of nuclei from the neutron-rich (N>56) zirconium region are calculated using the Nilsson-Strutinsky method with the cranked Woods-Saxon average potential and monopole pairing residual interaction. The shape…
HoNiSi$_{3}$ is an intermetallic compound characterized by two successive antiferromagnetic transitions at $T_{N1} = 6.3$ K and $T_{N2} = 10.4$ K. Here, its zero-field microscopic magnetic structure is inferred from resonant x-ray magnetic…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
We use a novel technique to solvate silver cations in small clusters of noble gases. The technique involves formation of large, superfluid helium nanodroplets that are subsequently electron ionized, mass-selected by deflection in an…
Structures of excited states in $^{11}$B are investigated with a method of $\beta$-$\gamma$ constraint antisymmetrized molecular dynamics in combination with the generator coordinate method. Various excited states with developed cluster…
Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the…
Using Shapefinders, which are ratios of Minkowski functionals, we study the morphology of neutral hydrogen (HI) density fields, simulated using semi-numerical technique (inside-out), at various stages of reionization. Accompanying the…
We present simulation results and an explanatory theory on how antagonistic salts affect the spinodal decomposition of binary fluid mixtures. We find that spinodal decomposition is arrested and complex structures form only when…
The properties of small clusters can differ dramatically from the bulk phases of the same constituents. In equilibrium, cluster assembly has been recently explored, whereas out of equilibrium, the physical principles of clustering remain…