Daul CA - Search Results

1

Charge distribution in bis-dioxolene radical metal complexes. synthesis and DFT characterization of dinuclear Co(III) and Cr(III) complexes with a mixed-valent, S = 1/2 semiquinone-catecholate ligand.

Bencini A, Daul CA, Dei A, Mariotti F, Lee H, Shultz DA, Sorace L. Bencini A, et al. Among authors: daul ca. Inorg Chem. 2001 Mar 26;40(7):1582-90. doi: 10.1021/ic0007052. Inorg Chem. 2001. PMID: 11261968

2

Density Functional Description of the Ferromagnetic Exchange Interactions between Semiquinonato Radicals Mediated by Diamagnetic Metal Ions.

Bencini A, Ciofini I, Giannasi E, Daul CA, Doclo K. Bencini A, et al. Among authors: daul ca. Inorg Chem. 1998 Jul 27;37(15):3719-3725. doi: 10.1021/ic970906e. Inorg Chem. 1998. PMID: 11670471

3

Ground states, excited states, and metal-ligand bonding in rare earth hexachloro complexes: a DFT-based ligand field study.

Atanasov M, Daul C, Güdel HU, Wesolowski TA, Zbiri M. Atanasov M, et al. Inorg Chem. 2005 Apr 18;44(8):2954-63. doi: 10.1021/ic040105t. Inorg Chem. 2005. PMID: 15819583

4

Experimental and Theoretical Studies of the Site Exchanges in Rh(4)(CO)(12) and IrRh(3)(CO)(12).

Besançon K, Laurenczy G, Lumini T, Roulet R, Bruyndonckx R, Daul C. Besançon K, et al. Inorg Chem. 1998 Oct 19;37(21):5634-5640. doi: 10.1021/ic9804162. Inorg Chem. 1998. PMID: 11670712

5

Charge-Transfer Spectra and Bonding in Tetrahedral Mn(VI), Cr(V), and V(IV) and Mn(VII), Cr(VI), and V(V) Oxo Anions.

Atanasov M, Brunold TC, Güdel HU, Daul C. Atanasov M, et al. Inorg Chem. 1998 Sep 7;37(18):4589-4602. doi: 10.1021/ic971014h. Inorg Chem. 1998. PMID: 11670606

6

Combined ligand field and density functional theory analysis of the magnetic anisotropy in oligonuclear complexes based on Fe(III)-CN-M(II) exchange-coupled pairs.

Atanasov M, Comba P, Daul CA. Atanasov M, et al. Among authors: daul ca. Inorg Chem. 2008 Apr 7;47(7):2449-63. doi: 10.1021/ic701702x. Epub 2008 Feb 27. Inorg Chem. 2008. PMID: 18302331

7

Pi* level tuning in a series of diimine ligands based on density functional theory: application to photonic devices.

Albano G, Belser P, Daul C. Albano G, et al. Inorg Chem. 2001 Mar 26;40(7):1408-13. doi: 10.1021/ic000694c. Inorg Chem. 2001. PMID: 11261944

8

Ground State and Excited Stated Properties of Hexaamminechromium(III) Ion: A Density Functional Study.

Doclo K, De Corte D, Daul C, Güdel HU. Doclo K, et al. Inorg Chem. 1998 Jul 27;37(15):3842-3847. doi: 10.1021/ic9715207. Inorg Chem. 1998. PMID: 11670488

9

Electron-structure calculations and bond order analysis using density functional theory of cationic dinuclear arene ruthenium complexes.

Fowe EP, Therrien B, Süss-Fink G, Daul C. Fowe EP, et al. Inorg Chem. 2008 Jan 7;47(1):42-8. doi: 10.1021/ic7007914. Epub 2007 Dec 6. Inorg Chem. 2008. PMID: 18052334 Free article.

10

A DFT study of the electronic spectrum of the alpha-keggin anion [Co(II)W(12)O(40)](6-).

Maestre JM, Lopez X, Bo C, Poblet JM, Daul C. Maestre JM, et al. Inorg Chem. 2002 Apr 8;41(7):1883-8. doi: 10.1021/ic0110676. Inorg Chem. 2002. PMID: 11925184

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