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Theoretical Study of the Electronic Structure and of the Mercury-Carbon Bonding of Methylmercury(II) Compounds 1995 V. BARONE; A. BENCINI; F. TOTTI; M. UYTTERHOEVEN
Theoretical Characterization of the Mechanism of Hg-C Bond Cleavage by Halogenic Acids 1996 V. Barone; A. Bencini; F. Totti; M. G. Uytterhoeven
Roles of Bridging Ligand Topology and Conformation in Controlling Exchange Interactions between Paramagnetic Molybdenum Fragments in Dinuclear and Trinuclear Compounds 1997 V. AN UNG; A. M. W. CARGILL THOMPSON; D. A. BARDWELL; D. GATTESCHI; J. C. JEFFERY; J. A. MACCLEVERTY; F. TOTTI; M. D. WARD
Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes 1997 A. BENCINI; F. TOTTI; C.A. DAUL; K. DOCLO; P. FANTUCCI; V. BARONE
Comparison between Post Hartree-Fock and DFT Methods for the Study of Strength and Mechanism of Cleavage of Hg-C 1997 V. Barone; A. Bencini; F. Totti; M. Uytterhoeven
Assessment of a combined QM/MM approach for the study of large nitroxide systems in vacuo and in condensed phases 1998 V. BARONE; A. BENCINI; M. COSSI; A. DI MATTEO; M. MATTESINI; F. TOTTI
DFT Modeling of Long Range Super-Exchange Interactions in Dinuclear Oxomolybdenum(V) Complexes 1998 A. BENCINI; D. GATTESCHI; F. TOTTI; D. NIETO SANZ; J. A. MC CLEVERTY; M. D. WARD
Tetranuclear grid-like copper(II) complexes with pyrazolate bridges: syntheses, structures, magnetic and EPR spectroscopic properties 1999 K. L. V. MANN; E. PSILLAKIS; J. C. JEFFERY; L. H. REES; N. M. HARDEN; J. A. MCCLEVERTY; M. D. WARD; D. GATTESCHI; F. TOTTI; F. E. MABBS; E. J. L. MCINNES; P. C. RIEDI; G. M. SMITH
Electrochemical and magnetic exchange interactions in trinuclear chain complexes containing oxo-Mo(V) fragments as a function of the topology of the bridging ligand 1999 V. AN UNG; S. M. COUCHMAN; J. C. JEFFREY; J. A. MCCLEVERTY; M. D. WARD; F. TOTTI; D. GATTESCHI
On calculation and Modeling Magnetic Exchange Interactions in Weakly Bonded Systems. The case of the Ferromagnetic Copper(II) μ2-Azido Bridged Complexes 1999 C. ADAMO; V. BARONE; A. BENCINI; F. TOTTI; I. CIOFINI
Density Functional Description of Mixed Valence Magnetic Systems. Mn(III)-Mn(IV) and Fe(II)-Fe(III) Complexes 1999 A. Bencini; D. Gatteschi; M. Mattesini; F. Totti; I. Ciofini
Spin-Density Map of the Triplet Ground State of a Titanium(IV) Complex with Schiff-Base Diquinone Radical Ligands: An Investigation Using Polarized-Neutron Diffraction and Density-Functional Theory 2000 Y. PONTILLON; A. BENCINI; A. CANESCHI; A. DEI; D. GATTESCHI; B. GILLON; C. SANGREGORIO; J. STRIDE; F. TOTTI
Magnetic coupling in and reactivity of multinuclear manganese(IV) compounds: Insight from density functional theory 2000 Armstrong WH; Dube CE; Gatteschi D; Sessoli R; Totti F; Noodleman L
Density Functional Description of the Early Stages in the Dioxygenation of [(triphos)M(Catecholate)]+ Complexes [M = Co(III), Ir(III)]. Toward a rationalization of the catalytic mechanism of ring opening dioxygenases 2000 A. Bencini; E. Bill; F. Mariotti; F. Totti; A. Scozzafava; A. Vargas
Metal-Metal Interactions as a Function of Bridging Ligand Topology: an Electrochemical, Spectroelectrochemical and Magnetic Study on Dinuclear Oxo-Mo(V) Complexes with Various Isomers of Dihydroxynaphthalene as Bridging Ligand 2000 S. Bayly; J. A. McCleverty; M. D. Ward; D. Gatteschi; F. Totti
Electronic and Magnetic metal-metal Interactions in Dinuclear oxo-Mo(V) complexes across bis-phenolate bridging ligands with different spacers between the phenolate termini: ligand centred vs. metal-centred redox activity 2001 S. R. BAYLY; E. R. HUMPREY; H. DE CHAIR; C. G. PAREDES; Z. R. BELL; J. C. JEFFEREY; J. A. MCCLEVERTY; M. D. WARD; F. TOTTI; D. GATTESCHI; S. COURRIC; B. STEELE; AND C. G. SCRETTAS
DFT Description of the Magnetic Properties and Electron Localization in Dinuclear Di-μ-Oxo-Bridged Manganese Complexes 2002 V. BARONE; A. BENCINI; D. GATTESCHI; F. TOTTI
DENSITY FUNCTIONAL CHARACTERIZATION OF THE CHEMOSELECTIVE OXIDATION OF CATECHOL BY USING MOLECULAR OXYGEN: THERMODYNAMICS OF THE REACTION BETWEEN [(TRIPHOS)IR(DTBC)](+) AND O-2 2003 A. BENCINI; A. SCOZZAFAVA; F. TOTTI; E. BILL
Mono- and Di-nuclear Tris(pyrazolyl)borato-Oxo-Tungsten(V) Complexes with the Phenolate Ligands: Syntheses and Structures, and Magnetic, electrochemical and UV/Vis/NIR sprectroscopic properties 2003 K.M.STOBIE;Z.R.BELL;T.W.MUNHOVEN;J.P.MAHER;J.A.MCCLEVERTY;M.D.WARD;E.J.L.MCINNES;F.TOTTI;D.GATTESCHI
Density Functional Characterization of the Catalytic Mechanism of [(triphos)Ir(DBTC)]+ with O2: an Insight into Enzymatic Cleavage Occuring in Dioxygenases 2003 A. Bencini; E. Bill; A. Scozzafava; F. Totti
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