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Capturing transient electronic and molecular structures in liquids by picosecond X-ray absorption spectroscopy Gawelda, W.; Pham, V.T.; Nahhas, A. El; Kaiser, M.; ... Chergui, M. 2007
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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ Fouqueau, Antony; Casida, Mark E.; Lawson Daku, Latevi Max; Hauser, Andreas; Neese, Frank 2005
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The merits of the frozen-density embedding scheme to model solvatochromic shifts Neugebauer, Johannes; Louwerse, Manuel J.; Baerends, Evert J.; Wesolowski, Tomasz Adam 2005
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A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms Paulovic, Jozef; Gagliardi, Laura; Dyke, John M.; Hirao, Kimihiko 2005