SICILIA, Emilia

SICILIA, Emilia  

Dipartimento di Chimica e Tecnologie Chimiche  

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Risultati 1 - 20 di 215 (tempo di esecuzione: 0.02 secondi).
Titolo Data di pubblicazione Autore(i) File
"Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance" 1-gen-1996 Belcastro, M.; Marino, Tiziana; Mineva, T.; Russo, N.; Sicilia, E.; Toscano, M.
''Geometrical structure, dipole moments, ionizational potentials and vibrational frequences of CH2 and halocarbenes 1-gen-1992 Russo, Nino; Sicilia, E.; Toscano, M.
A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer's Disease. Insights from Ab Initio and Molecular Dynamics Simulations 1-gen-2021 Ritacca, Alessandra G; Ritacco, Ida; Dabbish, Eslam; Russo, Nino; Mazzone, Gloria; Sicilia, Emilia
A comparative computational mechanistic study on derivatives of pyriplatin, modified with the –CH2Ph3P+ group, as anticancer complexes targeting mitochondria 1-gen-2020 Dabbish, Eslam; Ritacca, Alessandra G.; Mazzone, Gloria; Sicilia, Emilia
A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine 1-gen-2016 Mariagrazia, Fortino; Marino, Tiziana; Russo, Nino; Sicilia, Emilia
A DFT study of the NO adsorption on Pdn (n = 1–4) clusters 1-gen-2011 Lacaze Dufaure, C.; Roques, J.; Mijoule, C.; Sicilia, Emilia; Russo, Nino; Alexiev, V.; Mineva, T.
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug 1-gen-2020 Ponte, Fortuna; Piccini, G.; Sicilia, E.; Parrinello, Michele
A multi-methodological inquiry of the behavior of cisplatin-based Pt(IV) derivatives in the presence of bioreductants with a focus on the isolated encounter complexes 1-gen-2020 Corinti, D.; Crestoni, M. E.; Fornarini, S.; Dabbish, E.; Sicilia, E.; Gabano, E.; Perin, E.; Osella, D.
A Novel Catalytic Two-Step Process for Preparation of Rigid Polyurethane Foams: Synthesis, Mechanism and Computational Studies 1-gen-2021 Maiuolo, Loredana; Olivito, Fabrizio; Ponte, Fortuna; Algieri, Vincenzo; Tallarida, MATTEO ANTONIO; Tursi, Antonio; Chidichimo, Giuseppe; Sicilia, Emilia; DE NINO, Antonio
A promising marriage between theory and experiment : density functional method versus mass spectrometry 1-gen-1997 Marino, Tiziana; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa
A quasilinear RISM approach for the computation of salvation free energy of ionic species 1-gen-2006 Chuev, G. N.; S., Chiodo; S. E., Erofeeva; M. V., Fedorov; N., Russo; Sicilia, Emilia
A Time-Dependent Density Functional Study of a Non-Aromatic [1.1.1.1.1]-Pentaphyrin and Its Lutetium Complex 1-gen-2012 Fortes Ramos Sousa, F.; Quartarolo, A.; Sicilia, Emilia; Russo, Nino
A Topological Analysis of the Reaction of Mn+ (7S,5S) with H2O, NH3 and CH4 Molecules 1-gen-2003 Michelini, . M. C.; Sicilia, Emilia; M. E., Alikhani; N., Russo; B., Sil
Ab-initio calculations on 1O2 quenching mechanism by trans-resveratrol 1-gen-2014 Mazzone, Gloria; Alberto, Marta E.; Russo, Nino; Sicilia, Emilia
About the Mulliken electronegativity in DFT 1-gen-2005 PUTZ M., V; Russo, Nino; Sicilia, Emilia
Absorption Spectra of the Potential Photodynamic Therapy Photosensitisers Texaphyrins Complexes: A Theoretical Analysis 1-gen-2007 Russo, N.; Sicilia, Emilia; Quartarolo, D.; Lelj, F.
Absorption spectra of the potential photodynamic therapy photosensitizers texaphyrins complexes: a theoretical study 1-gen-2007 Sicilia, Emilia; Russo, Nino; Sicilia, E; Lelj, F.
Acetylene Cyclotrimerization by Early Second-Row Transition Metals in the Gas Phase. A Theoretical Study 1-gen-2005 M., Martinez; M. C., Michelini; I., Rivalta; Russo, Nino; Sicilia, Emilia
Activation by Glutathione in Hypoxic Environment of an Azo‐based Rhodamine Activatable Photosensitizer. A Computational Elucidation 1-gen-2022 Ponte, Fortuna; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia
Activation of methane by iron dimer cation. A Theoretical study 1-gen-2006 Chiodo, S; Rivalta, I; MICHELINI M., C; Russo, Nino; Sicilia, E; Ugalde, J.