Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Marie-Celine Van Severen"'
Autor:
Ebbe Nordlander, Ulf Ryde, Kerstin Starke, Ricardo A. Mata, Marie-Celine Van Severen, Jilai Li, Milica Andrejić
Publikováno v:
Journal of Biological Inorganic Chemistry; 19(7), pp 1165-1179 (2014)
The oxidation of sulfite to sulfate by two different models of the active site of sulfite oxidase has been studied. Both protonated and deprotonated substrates were tested. Geometries were optimized with density functional theory (TPSS/def2-SV(P)) an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b79e9fcd735b0bcc3ae6e035685efc0
https://lup.lub.lu.se/record/4527012
https://lup.lub.lu.se/record/4527012
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2013, 9 (5), pp.2416-2424. ⟨10.1021/ct300524v⟩
Journal of Chemical Theory and Computation; 9(5), pp 2416-2424 (2013)
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (5), pp.2416-2424. ⟨10.1021/ct300524v⟩
Journal of Chemical Theory and Computation, 2013, 9 (5), pp.2416-2424. ⟨10.1021/ct300524v⟩
Journal of Chemical Theory and Computation; 9(5), pp 2416-2424 (2013)
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (5), pp.2416-2424. ⟨10.1021/ct300524v⟩
Pb(2+) complexes can attain several different topologies, depending of the shape of the Pb 6s6p lone pair. In this paper, we study structures with a bisdirected Pb lone pair with quantum mechanics (DFT) and QM/MM calculations. We study small symmetri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d33abe795d9339f1567818416421f18a
https://hal.science/hal-02126839
https://hal.science/hal-02126839