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Browsing Chemistry & Biochemistry by Author "Dolgounitcheva, O."
Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Ortiz, Joseph V. (2020-01-16)
Ab initio electron propagator calculations in various self-energy approximations provide accurate assignments of peaks observed in the photoelectron spectra of complexes that comprise a fluoride or chloride anion and two ...
Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J.V. (2021-01-26)
Vertical ionization energies of C60 and C70 fullerenes are calculated with semidirect implementations of electron propagator methods and a triple- plus polarization basis set. These predictions are in close agreement ...
Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
Velasco, A. M.; Lavin, C.; Dolgounitcheva, O.; Ortiz, J. V. (2020-01-16)
Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH3 + and SiH3 +. Photoionization cross sections and angular ...
Streit, Livia; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Ortiz, Joseph Vincent (2020-08-20)
Valence-bound (VB) and diffuse-bound (DB) anions of noble-gas (Ar, Kr, and Xe) complexes with uracil have been studied with ab initio methods. MP2 optimizations revealed minima corresponding to anions of both kinds in ...