Related papers: Structural and Electronic Properties of Small Neut…
Recent developments in the synthesis of new magnetic materials lead to the discovery of new quantum paramagnets. Many of these materials, such as the perovskites Ba$_{4}$LnMn$_{4}$O$_{12}$ (Ln = Sc or Nb), Ba$_{3}$Mn$_{2}$O$_{8}$, and…
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construction selects Coulomb Sturmian functions using separate upper…
This work aims to derive the physical properties of the CNSFRs in the ring of the face-on spiral NGC 7742 using IFS observations. We have selected 88 individual ionising clusters that power HII regions populating the ring of the galaxy that…
Since the $^4$He dimer supports only one weakly bound state with an average interatomic distance much larger than the van der Waals length and no deeply bound states, $^4$He$_N$ clusters with $N>2$ are a paradigmatic model system with which…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation…
We analysed XMM-{\it Newton} EPIC data for 53 galaxy clusters. Through 2D spectral maps, we provide the most detailed and extended view of the spatial distribution of temperature (kT), pressure (P), entropy (S) and metallicity (Z) of galaxy…
We investigate the influence of interactions and geometry on ground states of clean chaotic quantum dots using the self-consistent Hartree-Fock method. We find two distinct regimes of interaction strength: While capacitive energy…
The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles…
We discuss an algebraic treatment of four-body clusters which includes both continuous and discrete symmetries. In particular, tetrahedral configurations with T(d) symmetry are analyzed with respect to the energy spectrum, transition form…
We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal organic framework MOF-74-Zn when loaded with…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…
Microgels are complex macromolecules. These colloid-sized polymer networks possess internal degrees of freedom and, depending on the polymer(s) they are made of, can acquire a responsiveness to variations of the environment (temperature,…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
Using a set of ROSAT HRI deep pointings, we investigate the presence of small-scale structures in the central regions of clusters of galaxies. Our sample comprises 23 objects up to z=0.32, 13 of them known to host a cooling flow. Structures…
We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in quantum clusters. This criterion is applied to small…
A reflection-asymmetric deformed oscillator potential is analysed from the classical and quantum mechanical point of view. The connection between occurrence of shell structures and classical periodic orbits is studied using the ''removal of…
In this paper we report results for magnetic observables of finite spin clusters composed of S=1/2 ions. We consider clusters of two, three and four spins in distinct spatial arrangements, with isotropic Heisenberg interactions of various…
Widespread interest in weakly bound molecular clusters of medium size (5-50 molecules) is motivated by their complicated energy landscapes, which lead to hundreds or thousands of distinct isomers. But most studies are theoretical in nature,…