Related papers: OCS in small para-hydrogen clusters: energetics an…
The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0…
Open clusters (OCs) usually evolve gradually as the number of their members changes, which can be manifested in their morphological characteristics. We aim to investigate the morphological stability of 1,490 OCs and further explore the…
Predictions of the spectroscopic properties of low-lying states are critical for nuclear structure studies, but are problematic for nuclei with an odd nucleon due to the interplay of the unpaired single particle with nuclear collective…
The infrared spectra of the weakly-bound dimers OCS-HCCCCH, in the region of the nu1 fundamental band of OCS (2050 cm-1), and N2O-HCCCCH, in the region of the nu1 fundamental band of N2O (2200 cm-1), were observed in a pulsed supersonic…
At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…
We present a comparative study of the rotational characteristics of various molecule-doped 4He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies…
A reduced-complexity variant of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method is formulated in terms of state-averaged excited state pair natural orbitals (PNO) designed to describe manifolds of excited states.…
Cluster formation is a fundamental aspect of the equation of state (EOS) of warm and dense nuclear matter such as can be found in supernovae (SNe). Similar matter can be studied in heavy-ion collisions (HIC). We use the experimental data of…
We present a study the initial stages of ice growth on pristine and oxygen-functionalized highly oriented pyrolytic graphite (O-HOPG), combining low-temperature scanning tunneling microscopy (LT-STM) and machine-learning structural…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
We address the deficiency of odd-Z elements P, Cl, K and Sc in galactic chemical evolution models through an investigation of the nucleosynthesis of interacting convective O- and C shells in massive stars. 3D hydrodynamic simulations of…
We investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin-non-polarised uniform electron gas. For densities between $\mathrm{r}_\mathrm{s}$ = 0.5 $\mathrm{a}_\mathrm{0}$ and…
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
We investigate the properties of hard core Bosons in harmonic traps over a wide range of densities. Bose-Einstein condensation is formulated using the one-body Density Matrix (OBDM) which is equally valid at low and high densities. The OBDM…
We investigated cluster and toroidal aspects of isoscalar dipole excitations in $^{12}$C based on the shifted basis antisymmetrized molecular dynamics combined with the generator coordinate method, which can describes 1p-1h excitations and…
The cluster structures of the $0^+$ states in $^{12}\mathrm{C}$, including the ground state, the Hoyle state, and the recently identified $0_3^+$ and $0_4^+$ states, are analyzed to explore the cluster configurations and $3\alpha$…
We present the results of 3D, high-resolution calculations of neutron star mergers. Using Newtonian gravity, but adding the forces from the emission of gravitational waves, we solve the hydrodynamics equations using the smoothed particle…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
Recent data have determined that the structure of the high pressure $\epsilon$ phase of solid oxygen consists of clusters composed of four O$_2$ molecules. This finding has opened the question about the nature of the intermolecular…