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Preparation and characterization of 3-(4,5-ethylenedithio-1,3-dithiol-2-ylidene)naphthopyranone: a luminescent redox-active donor–acceptor compound Dolder, Stefan; Liu, Shi-Xia; Guégano, Xavier; Atanasov, Mihail; ... Decurtins, Silvio 2006
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Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites Zbiri, Mohamed; Daul, Claude; Wesolowski, Tomasz Adam 2006
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DFT study of mixed-valent Mn(II/III) hexacyanide cluster Daul, Claude; Rauzy, Cédrick; Decurtins, Silvio; Franz, Patrick; Hauser, Andreas 2005
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Ground States, Excited States, and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT-Based Ligand Field Study Atanasov, Mihail; Daul, Claude; Güdel, Hans U.; Wesolowski, Tomasz Adam; Zbiri, Mohamed 2005
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Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystals Zbiri, Mohamed; Atanasov, Mihail; Daul, Claude; Garcia-Lastra, Juan Maria; Wesolowski, Tomasz Adam 2004
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DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques 2001
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Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism Boulet, P.; Chermette, Henry; Daul, Claude; Gilardoni, F.; ... Zuber, G. 2001
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DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques 2001
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A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(h6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude 1999
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A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude 1998
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Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5 Daul, Claude; Frioud, Max; Schafer, O.; Selloni, Annabella 1996
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Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 : A density functional study Gilardoni, François; Weber, Jacques; Bellafrouh, Khalid; Daul, Claude; Güdel, Hans-Ulrich 1996
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Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br) Bellafrouh, Khalid; Daul, Claude; Güdel, Hans-Ulrich; Gilardoni, François; Weber, Jacques 1995
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A density functional investigation of the ground- and excited-state properties of ruthenocene Daul, Claude; Güdel, Hans-Ulrich; Weber, Jacques 1993
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Base hydrolysis of acidato pentaamine complexes with inert metal centers: electronic structure of the intermediates, requirements for their formation, and the unique reactivity of the complexes of cobalt(III) Rotzinger, François P.; Weber, Jacques; Daul, Claude 1991
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The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques Weber, Jacques; Flükiger, Peter; Morgantini, Pierre-Yves; Schaad, Olivier; ... Daul, Claude 1988