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Your search keyword '"Brena, Barbara"' showing total 4 results
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4 results on '"Brena, Barbara"'

1. X-ray Induced Fragmentation of Protonated Cystine.

Author

Gopakumar, Geethanjali, Svensson, Pamela H. W., Grånäs, Oscar, Brena, Barbara, Schwob, Lucas, Unger, Isaak, Saak, Clara-Magdalena, Timm, Martin, Bülow, Christine, Kubin, Markus, Zamudio-Bayer, Vicente, Lau, J. Tobias, von Issendorff, Bernd, Abid, Abdul R., Lindblad, Andreas, Danielsson, Emma, Koerfer, Ebba, Caleman, Carl, Björneholm, Olle, and Lindblad, Rebecka

Published
2022
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4. Elucidating the 3d electronic configuration in manganese phthalocyanine.

Author

Brumboiu IE, Totani R, de Simone M, Coreno M, Grazioli C, Lozzi L, Herper HC, Sanyal B, Eriksson O, Puglia C, and Brena B

Abstract

To shed light on the metal 3d electronic structure of manganese phthalocyanine, so far controversial, we performed photoelectron measurements both in the gas phase and as thin film. With the purpose of explaining the experimental results,three different electronic configurations close in energy to one another were studied by means of density functional theory. The comparison between the calculated valence band density of states and the measured spectra revealed that in the gas phase the molecules exhibit a mixed electronic configuration, while in the thin film, manganese phthalocyanine finds itself in the theoretically computed ground state, namely, the b1(2g)e3(g)a1(1g)b0(1g) electronic configuration.

Published
2014
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