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Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies.
Kubin M, Guo M, Kroll T, Löchel H, Källman E, Baker ML, Mitzner R, Gul S, Kern J, Föhlisch A, Erko A, Bergmann U, Yachandra V, Yano J, Lundberg M, Wernet P. Kubin M, et al. Among authors: kallman e. Chem Sci. 2018 Jul 17;9(33):6813-6829. doi: 10.1039/c8sc00550h. eCollection 2018 Sep 7. Chem Sci. 2018. PMID: 30310614 Free PMC article.
Inception of electronic damage of matter by photon-driven post-ionization mechanisms.
Błachucki W, Kayser Y, Czapla-Masztafiak J, Guo M, Juranić P, Kavčič M, Källman E, Knopp G, Lundberg M, Milne C, Rehanek J, Sá J, Szlachetko J. Błachucki W, et al. Among authors: kallman e. Struct Dyn. 2019 Apr 5;6(2):024901. doi: 10.1063/1.5090332. eCollection 2019 Mar. Struct Dyn. 2019. PMID: 31041363 Free PMC article.
OpenMolcas: From Source Code to Insight.
Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R. Fdez Galván I, et al. Among authors: kallman e. J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 1. J Chem Theory Comput. 2019. PMID: 31509407 Free article.
Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering.
Kunnus K, Vacher M, Harlang TCB, Kjær KS, Haldrup K, Biasin E, van Driel TB, Pápai M, Chabera P, Liu Y, Tatsuno H, Timm C, Källman E, Delcey M, Hartsock RW, Reinhard ME, Koroidov S, Laursen MG, Hansen FB, Vester P, Christensen M, Sandberg L, Németh Z, Szemes DS, Bajnóczi É, Alonso-Mori R, Glownia JM, Nelson S, Sikorski M, Sokaras D, Lemke HT, Canton SE, Møller KB, Nielsen MM, Vankó G, Wärnmark K, Sundström V, Persson P, Lundberg M, Uhlig J, Gaffney KJ. Kunnus K, et al. Among authors: kallman e. Nat Commun. 2020 Jan 31;11(1):634. doi: 10.1038/s41467-020-14468-w. Nat Commun. 2020. PMID: 32005815 Free PMC article.
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