Related papers: OCS in small para-hydrogen clusters: energetics an…
The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…
In the present work, the low-lying structures of 20 different-sized water clusters are extensively searched using the artificial bee colony algorithm with TIP4P classical force field. To obtain the lowest equilibrium geometries, we select…
We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…
The rotational dynamics of CO single molecules solvated in small He clusters (CO@He_N) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N=30. Our results are in good agreement with the roto-vibrational features…
We investigate vortex states in Bose-Einstein condensates under the combined action of the spin-orbit coupling (SOC), gradient magnetic field, and harmonic-oscillator trapping potential. The linear version of the system is solved exactly.…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
The spatial morphology and dynamical status of a young, still-forming stellar cluster provide valuable clues on the conditions during the star formation event and the processes that regulated it. We analyze the Orion Nebula Cluster (ONC),…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom…
A calculation of the rotational S$_0$(0) frequencies in high pressure solid para-hydrogen is performed. Convergence of the perturbative series at high density is demonstrated by the calculation of second and third order terms. The results…
We conduct a systematic examination of the properties of models for chemically homogeneous, differentially rotating, main-sequence stars of mass 1-2 M_sun. The models were constructed using a code based on a reformulation of the…
We study the ground and low-lying excited states of O-15, O-17, N-15, and F-17 using modern two-body nucleon-nucleon interactions and the suitably designed variants of the ab initio equation-of-motion coupled-cluster theory aimed at an…
In this study we use simulations of 128$^3$ particles to study the ellipticity and orientation of clusters of galaxies in N-body simulations of differing power-law initial spectra (P(k) \propto k^n ,n = +1, 0, -1, -2$), and density…
The radiative cooling rates of C$_N^+$ clusters ($N = 9, 11, 12, 17-27$) have been measured in the ultrahigh vacuum of an electrostatic storage ring to values on the order of $10^4$ s$^{-1}$. The rates were measured as a competing channel…
We present results of a theoretical study of structural and superfluid properties of parahydrogen clusters comprising 25, 26 and 27 molecules at low temperature. The microscopic model utilized here is based on the Silvera-Goldman pair…
Structural and charge relaxation of nanoclusters of CdSe of diameter 1-2 nm are studied with first principle calculations. The relaxations cause significant distortions of smaller systems of ~ 1 nm in diameter and have very minimal effect…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
Zn nanoclusters (NCs) are deposited by Low-energy cluster beam deposition technique. The mechanism of oxidation is studied by analysing their compositional and morphological evolution over a long span of time (three years) due to exposure…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…
We aim to characterize the physical and chemical properties of fragmented cores during the earliest evolutionary stages in the very young star-forming regions ISOSS J22478+6357 and ISOSS J23053+5953. NOEMA 1.3 mm data are used in…