Emilia Sicilia

21 papers C 1Journal 20

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Molecular Dynamics Simulation of Passive Diffusion across a Human Breast Cancer Cell Membrane Model. Comparison between Cisplatin and Its Pt(IV) Derivatives. J. Chem. Inf. Model. Daniele Belletto, Stefano Scoditti, Stefano Borocci, Nico Sanna, Costantino Zazza, Emilia Sicilia
2025	J	`jnl`	Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning. J. Cheminformatics Vincenzo Vigna, Tânia F. G. G. Cova, A. A. C. C. Pais, Emilia Sicilia
2024	J	`jnl`	Computational assessment of the use of graphene-based nanosheets as Pt J. Comput. Chem. Daniele Belletto, Vincenzo Vigna, Pierraffaele Barretta, Fortuna Ponte, Gloria Mazzone, Stefano Scoditti, Emilia Sicilia
2024	J	`jnl`	Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study. J. Comput. Chem. Eslam Dabbish, Stefano Scoditti, Mohammed N. I. Shehata, Ida Ritacco, Mahmoud A. A. Ibrahim, Tamer Shoeib, Emilia Sicilia
2024	J	`jnl`	Machine Learning-Based Prediction of Reduction Potentials for Pt J. Chem. Inf. Model. Vincenzo Vigna, Tânia F. G. G. Cova, Sandra C. C. Nunes, A. A. C. C. Pais, Emilia Sicilia
2024	J	`jnl`	Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT-related properties. J. Comput. Chem. Pierraffaele Barretta, Stefano Scoditti, Daniele Belletto, Fortuna Ponte, Vincenzo Vigna, Gloria Mazzone, Emilia Sicilia
2022	J	`jnl`	Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation of Protonated Cyclophosphamide: A Mass Spectrometry and Quantum Mechanical Study. J. Chem. Inf. Model. Mohamed Korany, Ida Ritacco, Eslam Dabbish, Emilia Sicilia, Tamer Shoeib
2021	J	`jnl`	A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer's Disease. Insights from Ab Initio and Molecular Dynamics Simulations. J. Chem. Inf. Model. Alessandra G. Ritacca, Ida Ritacco, Eslam Dabbish, Nino Russo, Gloria Mazzone, Emilia Sicilia
2021	J	`jnl`	Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti-cancer complexes: A DFT computational study. J. Comput. Chem. Stefano Scoditti, Vincenzo Vigna, Eslam Dabbish, Emilia Sicilia
2020	J	`jnl`	A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. J. Comput. Chem. Fortuna Ponte, GiovanniMaria Piccini, Emilia Sicilia, Michele Parrinello
2019	J	`jnl`	Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1-10]+ clusters from DFT and MP2 investigations. J. Comput. Chem. Awatef Hattab, Zoubeida Dhaouadi, Alhadji Malloum, Jean Jules Fifen, Souad Lahmar, Nino Russo, Emilia Sicilia
2019	J	`jnl`	The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. J. Comput. Chem. Diego Cesario, Mariagrazia Fortino, Tiziana Marino, Francesca Nunzi, Nino Russo, Emilia Sicilia
2018	J	`jnl`	B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. J. Comput. Chem. Chiara Ricca, Frédéric Labat, Claudia Zavala, Nino Russo, Carlo Adamo, Gabriel Merino, Emilia Sicilia
2015	C	`conf`	Some examples on the performance of density functional theory in the description of bioinorganic systems and processes. BIBE Tiziana Marino, Nino Russo, Emilia Sicilia, Marirosa Toscano
2014	J	`jnl`	Electronic spectra and intersystem spin-orbit coupling in 1, 2- and 1, 3-squaraines. J. Comput. Chem. Marta Erminia Alberto, Gloria Mazzone, Angelo Domenico Quartarolo, Flavio Fortes Ramos Sousa, Emilia Sicilia, Nino Russo
2008	J	`jnl`	Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. J. Comput. Chem. Gennady N. Chuev, Maxim V. Fedorov, Sandro Chiodo, Nino Russo, Emilia Sicilia
2006	J	`jnl`	Methane activation by chromium oxide cations in the gas phase: A theoretical study. J. Comput. Chem. Ivan Rivalta, Nino Russo, Emilia Sicilia
2005	J	`jnl`	Newly developed basis sets for density functional calculations. J. Comput. Chem. Sandro Chiodo, Nino Russo, Emilia Sicilia
2004	J	`jnl`	On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation. J. Comput. Chem. Mihai V. Putz, Nino Russo, Emilia Sicilia
1998	J	`jnl`	Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method. J. Comput. Chem. Tzonka Mineva, Nino Russo, Emilia Sicilia
1994	J	`jnl`	Graphical Interactive Strategy for the Analysis of NMR Spectra in Liquid Crystalline Phases. J. Chem. Inf. Comput. Sci. G. Celebre, G. De Luca, M. Longeri, Emilia Sicilia