SICILIA, Emilia
SICILIA, Emilia
Dipartimento di Chimica e Tecnologie Chimiche
"Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance"
1996-01-01 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
1992-01-01 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
2021-01-01 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
2020-01-01 Dabbish, Eslam; Ritacca, Alessandra G.; Mazzone, Gloria; Sicilia, Emilia
A detailed density functional theory exploration of the photodissociation mechanism of ruthenium complexes for photoactivated chemotherapy
2024-01-01 Belletto, D.; Ponte, F.; Mazzone, G.; Sicilia, E.
A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine
2016-01-01 Mariagrazia, Fortino; Marino, Tiziana; Russo, Nino; Sicilia, Emilia
A DFT study of the NO adsorption on Pdn (n = 1–4) clusters
2011-01-01 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
2020-01-01 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
2020-01-01 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
2021-01-01 Maiuolo, Loredana; Olivito, Fabrizio; Ponte, Fortuna; Algieri, Vincenzo; Tallarida, MATTEO ANTONIO; Tursi, Antonio; Chidichimo, Giuseppe; Sicilia, Emilia; DE NINO, Antonio
A Photodynamic and Photochemotherapeutic Platinum‐Iridium Charge‐Transfer Conjugate for Anticancer Therapy
2024-01-01 Shi, Huayun; Carter, Oliver W. L.; Ponte, Fortuna; Imberti, Cinzia; Gomez‐gonzalez, Miguel A.; Cacho‐nerin, Fernando; Quinn, Paul D.; Parker, Julia E.; Sicilia, Emilia; Huang, Huaiyi; Sadler, Peter J.
A promising marriage between theory and experiment : density functional method versus mass spectrometry
1997-01-01 Marino, Tiziana; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa
A quasilinear RISM approach for the computation of salvation free energy of ionic species
2006-01-01 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
2012-01-01 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
2003-01-01 Michelini, . M. C.; Sicilia, Emilia; M. E., Alikhani; N., Russo; B., Sil
Ab-initio calculations on 1O2 quenching mechanism by trans-resveratrol
2014-01-01 Mazzone, Gloria; Alberto, Marta E.; Russo, Nino; Sicilia, Emilia
About the Mulliken electronegativity in DFT
2005-01-01 Putz, M. V.; Russo, Nino; Sicilia, Emilia
Absorption Spectra of the Potential Photodynamic Therapy Photosensitisers Texaphyrins Complexes: A Theoretical Analysis
2007-01-01 Russo, N.; Sicilia, Emilia; Quartarolo, D.; Lelj, F.
Absorption spectra of the potential photodynamic therapy photosensitizers texaphyrins complexes: a theoretical study
2007-01-01 Sicilia, Emilia; Russo, Nino; Sicilia, E; Lelj, F.
Acetylene Cyclotrimerization by Early Second-Row Transition Metals in the Gas Phase. A Theoretical Study
2005-01-01 M., Martinez; M. C., Michelini; I., Rivalta; Russo, Nino; Sicilia, Emilia