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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
A Dinuclear Copper(II) Complex with a Cu(O,NO)Cu Bridging core. Structural and Magnetic (Experimental and Theroretical) Studies 2004 A. Bencini; J-P. Costes; F. Dahan; A. Dupuis; J. Garcia-Tojal; D. Gatteschi; F. Totti
Strong ferromagnetic interactions in [V8O14(H(-2)taci): An unprecedented large spin ground state for a vanadyl cluster 2004 Hegetschweiler K; Morgenstern B; Zubieta J; Hagrman PJ; Lima N; Sessoli R; Totti F
DFT Description of the Electronic Structure and Spectro-Magnetic Properties of Strongly Correlated Electronic Systems. The Ni(II), Cu(II), and Zn(II) o-Dioxolene Complexes 2004 A. BENCINI; C. CARBONERA; F. TOTTI
Mononuclear, Dinuclear, and Pentanuclear (N,S(thiolate))Iron(II) Complexes: Nuclearity Control, Incorporation of Hydroxide Bridging Ligands, and Magnetic Behavior 2005 D. KRISHNAMURTHY; A. SARJEANT; D. P. GOLDBERG; A. CANESCHI; F. TOTTI; L. N. ZAKHAROV; A. L. RHEINGOLD
DFT Description of the Magnetic Structure of Polynuclear Transition Metal Clusters. The Complexes [Cu(bpca)2{Cu(HNO3)2}2], (bpca = Bis(2-pyridylcarbonyl)amine), and [Cu(DBSQ)(C2H5O)]2, (DBSQ = 3,5-di-tert-butyl-semiquinonato) 2005 A. BENCINI; F. TOTTI
On the importance of the biquadratic terms in exchange coupled systems. A post-HF investigation 2008 A. BENCINI; F. TOTTI
Magnetic and Optical Properties of Cu(II)-Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies 2008 B. BRAUER; F. WEIGEND; F. TOTTI; D.R.T. ZAHN; T. RUFFER; G. SALVAN
Modeling thiols on Au(111): Structural, thermodynamic and magnetic properties of simple thiols and thiol-radicals 2009 A.Bencini;G.Rajaraman;F.Totti;M.Tusa
Polyamine Receptors Containing Dipyridine or Phenanthroline Units:Clues for the Design of Fluorescent Chemosensors for Metal Ions 2009 C.Bazzicalupi; A.Bencini; S. Biagini; A. Bianchi; E. Faggi; C. Giorgi; M. Marchetta; F. Totti; B. Valtancoli
A Few Comments on the Application of DensityFunctional Theory to the Calculation of the MagneticStructure of Oligo-Nuclear Transition Metal Clusters 2009 A.BENCINI; F.TOTTI
Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II) Complex: Method assessment, magnetic coupling mechanism and magneto-structural correlations 2009 G. Rajaraman; F. Totti; A. Bencini; A. Caneschi; R. Sessoli; D. Gatteschi
A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules 2010 G.Rajaraman; A.Caneschi; D.Gatteschi; F.Totti
Quantum tunnelling of the magnetization in a monolayer of oriented single-molecule magnets 2010 M. Mannini; F. Pineider; C. Danieli; F. Totti; L. Sorace; Ph. Sainctavit; M.-A. Arrio; E. Otero; L. Joly; J. C. Cezar; A. Cornia; R. Sessoli
A multidisciplinary research under the aegis of the INSTM consortium, exploration of the properties of nanostructured magnetic molecules 2011 M. Mannini; A. Cornia; L. Armelao; A. Magnani; P. Sainctavit; F. Totti; D. Gatteschi; R. Sessoli
A Periodic mixed Gaussians-plane Waves DFT Study on Simple Thiols on Au(111): Adsorbate Species, Surface Reconstruction, and Thiols Functionalization 2011 G Rajaraman; A Caneschi; F Totti; D Gatteschi
Synthesis and characterization of new oligomeric and polymeric complexes based on the [Cu(II)(bpca)](+) unit [Hbpca = bis(2-pyridylcarbonyl)amine] 2011 Carlucci L; Ciani G; Maggini S; Proserpio DM; Sessoli R; Totti F
On the kinetics and thermodynamics of S–X (X 5 H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111) 2012 M. Jaccob; G. Rajaraman; F. Totti
Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change Upon Grafting? 2013 Federico Totti ; Gopalan Rajaraman ; Marcella Iannuzzi ; Roberta Sessoli
Mostrati risultati da 21 a 40 di 102
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