Sfoglia per Autore
Interplay of Stereoelectronic and Environmental Effects in Tuning the Structural and Magnetic Properties of a Prototypical Spin Probe: Further Insights from a First Principle Dynamical Approach.
2006-01-01 Pavone, Michele; Cimino, Paola; De Angelis, Francesco; Barone, Vincenzo
Synthesis, conformational analysis and CB1 binding affinity of hairpin-like anandamide pseudopeptide mimetics
2006-01-01 DI MARZO, M; Casapullo, Agostino; Bifulco, Giuseppe; Cimino, Paola; Ligresti, A; DI MARZO, V; Riccio, Raffaele; GOMEZ PALOMA, L.
EPR spectra of organic free radicals in solution from an integrated computational approach
2007-01-01 Barone, Vincenzo; Cimino, Paola; Pavone, Michele
Halogen bonds between TEMPO radical and CxHyFzI species: DFT calculations of physico-chemical properties and comparison with hydrogen bonded adducts
2007-01-01 Cimino, Paola; Michele, Pavone; Vincenzo, Barone
Gas Phase Ion Chemistry of Diphosphate Anions as a Tool to Investigate the Intrinsic Requirements of Phosphate Esters Enzymatic Reactions. The [MIMIIHP2O7]- ions.
2007-01-01 Pepi, F; Ricci, A; Barone, V; Cimino, Paola
Ab Initio Modeling of CW-ESR Spectra of the Double Spin Labeled Peptide Fmoc-(Aib-Aib-TOAC)2-Aib-OMe in Acetonitrile
2007-01-01 Zerbetto, M; Carlotto, S; Polimeno, A; Corvaja, C; Franco, L; Toniolo, C; Formaggio, F; Barone, V; Cimino, Paola
Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach
2007-01-01 Carlotto, Silvia; Cimino, Paola; Zerbetto, Mirco; Franco, Lorenzo; Corvaja, Carlo; Crisma, Marco; Formaggio, Fernando; Toniolo, Claudio; Polimeno, Antonino; Barone, Vincenzo
Aplysiols A and B, squalene-derived polyethers from the mantle of the sea hare Aplysia dactylomela
2007-01-01 E., Manzo; M., Gavagnin; Bifulco, Giuseppe; Cimino, Paola; S., DI MICCO; M. L., Ciavatta; Y. W., Guo; G., Cimino
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems.
2007-01-01 Barone, Vincenzo; Cimino, Paola; Crescenzi, Orlando; Pavone, Michele
Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach
2007-01-01 Michele, Pavone; Cimino, Paola; Orlando, Crescenzi; Atte, Sillanpae; Vincenzo, Barone
Cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study
2008-01-01 Vanessa, Labet; Christophe, Morell; Andrè, Grand; Jean, Cadet; Cimino, Paola; Vincenzo, Barone
On the interpretation of continuous wave electron spin resonance spectra of tempo-palmitate in 5-cyanobiphenyl
2008-01-01 Zerbetto, Mirco; Polimeno, Antonino; Cimino, Paola; Barone, Vincenzo
Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals
2008-01-01 Vincenzo, Barone; Cimino, Paola; Emiliano, Stendardo
Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model
2008-01-01 Vincenzo, Barone; Cimino, Paola
Validation of the B3LYP/N07D and PBE0/N07D computational models for the calculation of electronic g-tensors
2009-01-01 Vincenzo, Barone; Cimino, Paola
Magneto-Structural Relationships for Radical Cation and Neutral Pyridinophane Structures with Intrabridgehead Nitrogen Atoms. An Integrated Experimental and Quantum Mechanical Study.
2009-01-01 Williams, Ffrancon; CHEN GUO, Fei; MATTAR SABA, M; SCUDDER PAUL, H; TRIEBER DWIGHT, A; SAVEN JEFFERY, G; WHRITENOUR DAVID, C; Cimino, Paola; Barone, Vincenzo
Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multi-reference and Broken Symmetry DFT Approaches.
2009-01-01 Barone, Vincenzo; Cacelli, Ivo; Cimino, Paola; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo
Interplay of stereoelectronic, vibrational and environmental effects in tuning physico chemical properties of carbon-centered radicals.
2010-01-01 Barone, Vincenzo; Bicysko, Margorzata; Cimino, Paola
Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials
2010-01-01 TAGLIALATELA SCAFATI, Orazio; Fattorusso, Ernesto; Romano, Adriana; Scala, Fernando; Barone, Vincenzo; Cimino, Paola; Stendardo, Emiliano; Catalanotti, Bruno; PERSICO MARCO AND FATTORUSSO, Caterina
An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution
2010-01-01 Barone, Vincenzo; Cimino, Paola; Pedone, Alfonso
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