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1.	Kashtanov, Stepan, et al. (author) Characterization of aza-fullerene C58N2 isomers by X-ray spectroscopy 2003 In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 371:02-jan, s. 98-104 Journal article (peer-reviewed)abstract X-ray photoelectron and near-edge X-ray absorption fine-structure spectra (NEXAFS) of four isomers of C58N2 are predicted by means of density-functional theory calculations. A strong isomer dependence for both types of spectra are found. The spectroscopic findings are discussed in conjunction with results from electronic and geometric structure optimizations.
2.	Rubio Pons, Oscar, et al. (author) CASSCF calculations of triplet-state properties : Applications to benzene derivatives 2003 In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 101:13, s. 2103-2114 Journal article (peer-reviewed)abstract We illustrate the capability of the complete active space self-consistent field method by Roos and co-workers for calculations of triplet state properties. We report phosphorescence lifetimes, zero-field splitting parameters, and nuclear quadrupole coupling constants for the lowest triplet state of a variety of benzene derivatives.

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Author/Editor: Ågren, Hans (2); Rubio-Pons, Oscar (2); Vahtras, Olav (1); Luo, Yi (1); Schimmelpfennig, Ber ... (1); Csillag, Stefan (1); show more...; Kashtanov, Stepan (1); Minaev, Boris (1); Stäfstrom, Sven (1); Loboda, Oleksandr (1); show less...

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