| 1 |
Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multireference and Broken Symmetry DFT Approaches
Barone V, Cacelli I, Cimino P, Ferretti A, Monti S, Prampolini G
Journal of Physical Chemistry A, 113(52), 15150, 2009 |
| 2 |
Magneto-Structural Relationships for Radical Cation and Neutral Pyridinophane Structures with Intrabridgehead Nitrogen Atoms. An Integrated Experimental and Quantum Mechanical Study
Williams F, Chen GF, Mattar SM, Scudder PH, Trieber DA, Saven JG, Whritenour DC, Cimino P, Barone V
Journal of Physical Chemistry B, 113(26), 9026, 2009 |
| 3 |
Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model
Barone V, Cimino P
Chemical Physics Letters, 454(1-3), 139, 2008 |
| 4 |
Halogen bonds between 2,2,6,6-Tetramethylpiperidine-N-oxyl radical and CxHyFzI species: DFT calculations of physicochemical properties and comparison with hydrogen bonded adducts
Cimino P, Pavone M, Barone V
Journal of Physical Chemistry A, 111(34), 8482, 2007 |
| 5 |
Ab initio modeling of CW-ESR spectra of the double spin labeled peptide Fmoc-(Aib-Aib-TOAC)(2)-Aib-OMe in acetonitrile
Zerbetto M, Carlotto S, Polimeno A, Corvaja C, Franco L, Toniolo C, Formaggio F, Barone V, Cimino P
Journal of Physical Chemistry B, 111(10), 2668, 2007 |
| 6 |
Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: Further insights from an integrated computational approach
Pavone M, Cimino P, Crescenzi O, Sillanpaa A, Barone V
Journal of Physical Chemistry B, 111(30), 8928, 2007 |
| 7 |
Unraveling solvent-driven equilibria between alpha- and 3(10)-helices through an integrated spin Labeling and computational approach
Carlotto S, Cimino P, Zerbetto M, Franco L, Corvaja C, Crisma M, Formaggio F, Toniolo C, Polimeno A, Barone V
Journal of the American Chemical Society, 129(36), 11248, 2007 |
| 8 |
Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: New insights from DFT and discrete-continuum solvent models
Cimino P, Pavone M, Barone V
Chemical Physics Letters, 419(1-3), 106, 2006 |
| 9 |
Evidence of variable H-bond network for nitroxide radicals in protic solvents
Pavone M, Sillanpaa A, Cimino P, Crescenzi O, Barone V
Journal of Physical Chemistry B, 110(33), 16189, 2006 |
| 10 |
Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: Further insights from a first principle dynamical approach
Pavone M, Cimino P, De Angelis F, Barone V
Journal of the American Chemical Society, 128(13), 4338, 2006 |
