相关论文: Extended calculations of energy levels and transit…
The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86…
Lanthanide element signatures are key to understanding many astrophysical observables, from merger kilonova light curves to stellar and solar abundances. To learn about the lanthanide element synthesis that enriched our solar system, we…
r-Process nucleosynthesis in material ejected during neutron star mergers may lead to radioactively powered transients called kilonovae. The timescale and peak luminosity of these transients depend on the composition of the ejecta, which…
We've developed a scalable and sustainable online atomic data portal with an automated interface for easy update and addition of new data. The current portal provides energies, transition matrix elements, transition rates, radiative…
The Displacement per Atom (DPA) rate is conventionally computed with DPA cross sections in reactor applications. The method of direct calculation with energy-angular distributions given in the Center of Mass (CM) frame is proposed and…
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ray crystal geometries and with experimental absorption…
We use the Breit Pauli $R$-matrix method to calculate accurate energies and radiative data for states in C I up to $n$=30 and with $l\le 3$. We provide the full dataset of decays to the five 2s$^2$2p$^2$ ground configuration states…
We present visible spectra of Ag-like ($4d^{10}4f$) and Cd-like ($4d^{10}4f^2$) ions of Ho (atomic number $Z=67$), Er (68), and Tm (69) observed with a compact electron beam ion trap. For Ag-like ions, prominent emission corresponding to…
Energies of two-electron one-photon transitions from initial double K-hole states were computed using the Dirac-Fock model. The transition energies of competing processes, the K$\alpha$ hypersatellites, were also computed. The results are…
Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how…
Energy levels, lifetimes, and transition probabilities for transitions between computed levels of 3d^5 of Fe IV are reported. The E2 and M1 transition probabilities are compared with earlier theoretical results, often only the values…
We report calculations of energy levels, radiative rates and electron impact excitation cross sections and rates for transitions in He-like Ga XXX, Ge XXXI, As XXXII, Se XXXIII and Br XXXIV. The {\sc grasp} (general-purpose relativistic…
Energy levels, radiative rates and lifetimes are reported for four S-like ions, namely Sc~VI, V VIII, Cr IX, and Mn~X. Two independent atomic structure codes, namely the general-purpose relativistic atomic structure package ({\sc grasp})…
The magnetic-dipole transition probabilities between the fine-structure levels (1s^2 2s^2 2p) ^2P_1/2 - ^2P_3/2 for B-like ions and (1s^2 2s 2p) ^3P_1 - ^3P_2 for Be-like ions are calculated. The configuration-interaction method in the…
We use previously developed radiative potential method to calculate quantum electrodynamic (QED) corrections to energy levels and electric dipole transition amplitudes for atoms which are used for the study of the parity non-conservation…
We have calculated the transition energies and probabilities of one-electron one photon and one-electron two photon transitions of middle-Z and high-Z He-like ions using the fully relativistic multiconfiguration Dirac-Hartree-Fock method…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
Perturbative contributions to single-beam two-photon transition rates may be divided into two types. The first, involving low-energy intermediate states, require a high-order perturbation treatment, or an exact diagonalization. The other,…
We have performed ab initio mixed-states and sum-over-states calculations of parity nonconserving (PNC) electric dipole (E1) transition amplitudes between s-d electron states of Cs, Fr, Ba II, and Ra II. For the lower states of these atoms…
We present x-ray powder diffraction (XRPD) and neutron diffraction measurements on the slightly underdoped iron pnictide superconductor Ba(1-x)K(x)Fe2As2, Tc = 32K. Below the magnetic transition temperature Tm = 70K, both techniques show an…