Related papers: OCS in small para-hydrogen clusters: energetics an…
BaCe$_{0.25}$Mn$_{0.75}$O$_{3-\delta}$ (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar…
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…
The characterization of small samples of cold bosonic atoms in rotating microtraps has recently attracted increasing interest due to the possibility to deal with a few number of particles per site in optical lattices. We analyze the…
In this paper, we explain the change of rotational constant (B) and vibrational frequency shift of 4HeN-OCS clusters with N by using important inferences of Macro-Orbital theory of superfluidity and several other factors that can change B…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
A new table of the nuclear equation of state (EOS) based on realistic nuclear potentials is constructed for core-collapse supernova numerical simulations. Adopting the EOS of uniform nuclear matter constructed by two of the present authors…
While the shell model Monte Carlo approach has been successful in the microscopic calculation of nuclear state densities, it has been difficult to calculate accurately state densities of odd-even heavy nuclei. This is because the projection…
We investigate the core structure of radiatively cooling intracluster gas, using a hydrodynamics code. We calculate evolution of model clusters of the initial core radii 160--300 kpc until the initial central cooling time, and analyze the…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…
This paper presents a systematic survey of the deuterated and 13C isotopologues of a variety of oxygen-bearing complex organic molecules on Solar System scales toward the protostar IRAS 16293-2422B. We use the data from an unbiased…
Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for light rotors (HCN, CO) and slowly for heavy ones (OCS, N$_2$O,…
We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
The hydronium cation plays a crucial role in interstellar oxygen and water chemistry. While its spectroscopy was extensively investigated earlier, the collisional excitation of H$_3$O$^+$ is not well studied yet. In this work we present…
Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger…
We use a diffusion Monte Carlo method to calculate the lowest energy state of a uniform gas of bosons interacting through different model potentials, both strictly repulsive and with an attractive well. We explicitly verify that at low…
We explore the ground-state properties of nuclear clusters embedded in a gas of nucleons with the help of Skyrme-Hartree-Fock microscopic calculations. Two alternative representations of clusters are introduced, namely coordinate-space and…
The rotational transitions of carbon monoxide (CO) are the primary means of investigating the density and velocity structure of the molecular interstellar medium. Here we study the lowest four rotational transitions of CO towards…
This is the first paper of our series of high resolution (1") studies of the massive star forming region G10.6--0.4. We present the emission line observations of the hot core type tracers (O$^{13}$CS, OCS, SO$_{2}$) with $\sim$0$"$.5…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…