First principle calculations of energy of agglomerated helium in the period 6 elements
Sign Up to like & getrecommendations! Published in 2018 at "Nuclear materials and energy"
DOI: 10.1016/j.nme.2018.07.003
Abstract: Abstract Difference of helium (He) agglomeration energies between period 6 elements, tantalum (Ta), tungsten (W), iridium (Ir) and gold (Au), is illustrated by using first principles calculations based on density functional theory (DFT). It is… read more here.
Keywords: principle calculations; first principle; period elements; calculations energy ... See more keywords
Modeling Nonresonant X-ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00647
Abstract: Nonresonant X-ray emission (XE) energies and oscillator strengths are obtained using the effective potential of the generalized Kohn-Sham semi-canonical projected random phase approximation (GKS-spRPA) method. XE energies are estimated as a difference between the valence… read more here.
Keywords: core hole; period elements; core; third period ... See more keywords