Related papers: OCS in small para-hydrogen clusters: energetics an…
We discuss orientational ordering in monolayers of solid hydrogen in view of recent experimental findings in NMR studies of (\QTR{it}{ortho)}$_{c}$-(\QTR{it}{para)}$_{1-c}$-hydrogen mixtures on boron nitride substrate. Analysis of the…
The structure of $1/2^{\pm}$ states in $^{13}$C up to around the $3\alpha+n$ threshold ($E_x = 12.3$~MeV) is investigated with a full four-body $3\alpha+n$ orthogonality condition model (OCM) calculation, where the $3\alpha$ OCM, the model…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
Macroscopic systems of hydrogen molecules exhibit a rich thermodynamic phase behavior. Due to the simplicity of the molecular constituents a detailed exploration of the thermal properties of these boson systems at low temperatures is of…
Using many-body perturbation theory and coupled-cluster theory, we calculate the ground-state energy of He-4 and O-16. We perform these calculations using a no-core G-matrix interaction derived from a realistic nucleon-nucleon potential.…
In this article, we study mathematically and numerically the ground states of three-component rotating spin-orbit coupled (SOC) spin-1 Bose-Einstein condensates modeled by the coupled Gross-Pitaevskii equations (CGPEs). Firstly, we…
We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperature, by means of Quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and partial isotopic separation in a cluster of…
We use state- and time-resolved coherent Raman spectroscopy to study the rotational dynamics of oxygen molecules in ultra-high rotational states. While it is possible to reach rotational quantum numbers up to $N \approx 50$ by increasing…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
Excitation energies of the $T$=1 states in even-even as well as $T$=0 and $T$=1 states in odd-odd $N$=$Z$ nuclei are calculated within the mean-field approach. It is shown that the underlying structure of these states can be determined in a…
This report documents microstructural features of CH3(CH2-O-CH2)mCH3 dissolved in water and n-hexane for m = 11, 21, and 31. Probability densities for end-to-end distance, and the associated potential-of-mean-force (pmf), are more revealing…
We calculate static properties of non-rotating neutron stars (NS's) using a microscopic equation of state (EOS) for asymmetric nuclear matter. The EOS is computed in the framework of the Brueckner--Bethe--Goldstone many--body theory. We…
OB star clusters originate from parsec-scale massive molecular clumps. We aim to understand the evolution of temperature and density structures on the intermediate-scale ($\lesssim$0.1-1 pc) extended gas of massive clumps. We performed…
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical…
Using exact diagonalization, we investigate the many-body ground state for vortex patterns in a rotating Bose-condensed gas of $N$ spinless particles, confined in a quasi-two-dimensional harmonic trap and interacting repulsively via…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
We consider a gas of N(=6, 10, 15) Bose particles with hard-core repulsion, contained in a quasi-2D harmonic trap and subjected to an overall angular velocity $\Omega$ about the z-axis. Exact diagonalization of the $n\times n$ many-body…
We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new method for tolerant classification of atomistic local-environments that is invariant under Euclidean-transformations and permutations of atoms. Our method…