Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.07.062
Abstract: Abstract In order to investigate the electronic correlation effects in the ionization potentials of small lithium clusters, we obtain accurate ground-state energies using the diffusion quantum Monte Carlo simulation. We decompose both the adiabatic and… read more here.
Keywords: ionization potentials; potentials small; lithium clusters; monte carlo ... See more keywords
Relation between DNA ionization potentials, single base substitutions and pathogenic variants
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DOI: 10.1186/s12864-019-5867-y
Abstract: It is nowadays clear that single base substitutions that occur in the human genome, of which some lead to pathogenic conditions, are non-random and influenced by their flanking nucleobase sequences. However, despite recent progress, the… read more here.
Keywords: ionization potentials; base; base substitutions; single base ... See more keywords
Can neutral clusters: a two-step G0W0 and DFT benchmark
Sign Up to like & getrecommendations! Published in 2024 at "Beilstein Journal of Nanotechnology"
DOI: 10.3762/bjnano.15.82
Abstract: Electronic and structural properties of calcium clusters with a varying size range of 2–20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The… read more here.
Keywords: neutral clusters; cluster; ionization potentials; two step ... See more keywords