Daul, Claude

Title Year Hits Downloads
DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states 2001 347 0
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) 1991 380 0
Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystals 2004 386 532
DFT study of mixed-valent Mn(II/III) hexacyanide cluster 2005 398 285
A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory 1998 403 0
The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques 1988 428 0
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 1999 439 0
A density functional investigation of the ground- and excited-state properties of ruthenocene 1993 449 0
DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states 2001 461 39
Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br) 1995 479 0
Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism 2001 491 39
Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5 1996 518 231
Preparation and characterization of 3-(4,5-ethylenedithio-1,3-dithiol-2-ylidene)naphthopyranone: a luminescent redox-active donor–acceptor compound 2006 533 910
Ground States, Excited States, and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT-Based Ligand Field Study 2005 533 550
Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 : A density functional study 1996 535 0
Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites 2006 754 1299
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