Bencini A - Search Results

1

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 This work was supported by the 3MD EU network (contract ERB 4061 PL 97-0197).

Pontillon Y, Bencini A, Caneschi A, Dei A, Gatteschi D, Gillon B, Sangregorio C, Stride J, Totti F. Pontillon Y, et al. Among authors: bencini a. Angew Chem Int Ed Engl. 2000 May 15;39(10):1786-1788. doi: 10.1002/(sici)1521-3773(20000515)39:10<1786::aid-anie1786>3.0.co;2-i. Angew Chem Int Ed Engl. 2000. PMID: 10934361 No abstract available.

2

Crystal and molecular structure and magnetic exchange properties of bis(di-micro-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) complex. A synergy between DFT and experimental magnetochemistry.

Bencini A, Dei A, Sangregorio C, Totti F, Vaz MG. Bencini A, et al. Inorg Chem. 2003 Dec 1;42(24):8065-71. doi: 10.1021/ic034447v. Inorg Chem. 2003. PMID: 14632527

3

Density functional studies on the exchange interaction of a dinuclear Gd(iii)-Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations.

Rajaraman G, Totti F, Bencini A, Caneschi A, Sessoli R, Gatteschi D. Rajaraman G, et al. Among authors: bencini a. Dalton Trans. 2009 May 7;(17):3153-61. doi: 10.1039/b817540c. Epub 2009 Mar 13. Dalton Trans. 2009. PMID: 19421617

4

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters.

Bencini A, Totti F. Bencini A, et al. J Chem Theory Comput. 2009 Jan 13;5(1):144-54. doi: 10.1021/ct800361x. J Chem Theory Comput. 2009. PMID: 26609828

5

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes.

Barone V, Bencini A, Gatteschi D, Totti F. Barone V, et al. Among authors: bencini a. Chemistry. 2002 Nov 4;8(21):5019-27. doi: 10.1002/1521-3765(20021104)8:21<5019::AID-CHEM5019>3.0.CO;2-Y. Chemistry. 2002. PMID: 12489536

6

Electronic structure and nature of the ground state of the mixed-valence binuclear tetra(mu-1,8-naphthyridine-N,N')-bis(halogenonickel) tetraphenylborate complexes: experimental and DFT characterization.

Bencini A, Berti E, Caneschi A, Gatteschi D, Giannasi E, Invernizzi I. Bencini A, et al. Chemistry. 2002 Aug 16;8(16):3660-70. doi: 10.1002/1521-3765(20020816)8:16<3660::AID-CHEM3660>3.0.CO;2-H. Chemistry. 2002. PMID: 12203293

7

Density functional characterization of the chemoselective oxidation of catechol by using molecular oxygen: thermodynamics of the reaction between [(triphos)Ir(dtbc)]+ and O2.

Bencini A, Bill E, Scozzafava A, Totti F. Bencini A, et al. Chemistry. 2003 Jul 7;9(13):3015-23. doi: 10.1002/chem.200304710. Chemistry. 2003. PMID: 12833283

8

DFT description of the electronic structure and spectromagnetic properties of strongly correlated electronic systems: NiII, CuII and ZnII o-dioxolene complexes.

Bencini A, Carbonera C, Totti F. Bencini A, et al. Chemistry. 2004 Mar 19;10(6):1472-80. doi: 10.1002/chem.200305420. Chemistry. 2004. PMID: 15034891

9

The influence of ligand field effects on the magnetic exchange of high-spin Co(II)-semiquinonate complexes.

Bencini A, Beni A, Costantino F, Dei A, Gatteschi D, Sorace L. Bencini A, et al. Dalton Trans. 2006 Feb 7;(5):722-9. doi: 10.1039/b508769d. Epub 2005 Oct 28. Dalton Trans. 2006. PMID: 16429177

10

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. Inorg Chem. 2001 Mar 26;40(7):1582-90. doi: 10.1021/ic0007052. Inorg Chem. 2001. PMID: 11261968

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