Emilia Sicilia

Publication Activity (10 Years)

Years Active: 1994-2024
Publications (10 Years): 11

Top Topics

Multiple Targets

Molecular Dynamics Simulations

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Pierraffaele Barretta, Stefano Scoditti, Daniele Belletto, Fortuna Ponte, Vincenzo Vigna, Gloria Mazzone, Emilia Sicilia
Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT-related properties. J. Comput. Chem. 45 (23, September) (2024)
Daniele Belletto, Vincenzo Vigna, Pierraffaele Barretta, Fortuna Ponte, Gloria Mazzone, Stefano Scoditti, Emilia Sicilia
chemotherapeutics delivery systems. J. Comput. Chem. 45 (24, September) (2024)
Eslam Dabbish, Stefano Scoditti, Mohammed N. I. Shehata, Ida Ritacco, Mahmoud A. A. Ibrahim, Tamer Shoeib, Emilia Sicilia
Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study. J. Comput. Chem. 45 (10) (2024)
Vincenzo Vigna, Tânia F. G. G. Cova, Sandra C. C. Nunes, A. A. C. C. Pais, Emilia Sicilia
Complexes. J. Chem. Inf. Model. 64 (9) (2024)
Mohamed Korany, Ida Ritacco, Eslam Dabbish, Emilia Sicilia, Tamer Shoeib
Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation of Protonated Cyclophosphamide: A Mass Spectrometry and Quantum Mechanical Study. J. Chem. Inf. Model. 62 (18) (2022)
Stefano Scoditti, Vincenzo Vigna, Eslam Dabbish, Emilia Sicilia
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. 42 (9) (2021)
Alessandra G. Ritacca, Ida Ritacco, Eslam Dabbish, Nino Russo, Gloria Mazzone, Emilia Sicilia
A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer's Disease. Insights from Ab Initio and Molecular Dynamics Simulations. J. Chem. Inf. Model. 61 (7) (2021)
Fortuna Ponte, GiovanniMaria Piccini, Emilia Sicilia, Michele Parrinello
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. J. Comput. Chem. 41 (4) (2020)
Awatef Hattab, Zoubeida Dhaouadi, Alhadji Malloum, Jean Jules Fifen, Souad Lahmar, Nino Russo, Emilia Sicilia
Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1-10]+ clusters from DFT and MP2 investigations. J. Comput. Chem. 40 (18) (2019)
Diego Cesario, Mariagrazia Fortino, Tiziana Marino, Francesca Nunzi, Nino Russo, Emilia Sicilia
The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. J. Comput. Chem. 40 (8) (2019)
Chiara Ricca, Frédéric Labat, Claudia Zavala, Nino Russo, Carlo Adamo, Gabriel Merino, Emilia Sicilia
B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. J. Comput. Chem. 39 (11) (2018)
Tiziana Marino, Nino Russo, Emilia Sicilia, Marirosa Toscano
Some examples on the performance of density functional theory in the description of bioinorganic systems and processes. BIBE (2015)
Marta Erminia Alberto, Gloria Mazzone, Angelo Domenico Quartarolo, Flavio Fortes Ramos Sousa, Emilia Sicilia, Nino Russo
Electronic spectra and intersystem spin-orbit coupling in 1, 2- and 1, 3-squaraines. J. Comput. Chem. 35 (29) (2014)
Gennady N. Chuev, Maxim V. Fedorov, Sandro Chiodo, Nino Russo, Emilia Sicilia
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. J. Comput. Chem. 29 (14) (2008)
Ivan Rivalta, Nino Russo, Emilia Sicilia
Methane activation by chromium oxide cations in the gas phase: A theoretical study. J. Comput. Chem. 27 (2) (2006)
Sandro Chiodo, Nino Russo, Emilia Sicilia
Newly developed basis sets for density functional calculations. J. Comput. Chem. 26 (2) (2005)
Mihai V. Putz, Nino Russo, Emilia Sicilia
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation. J. Comput. Chem. 25 (7) (2004)
Tzonka Mineva, Nino Russo, Emilia Sicilia
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method. J. Comput. Chem. 19 (3) (1998)
G. Celebre, G. De Luca, M. Longeri, Emilia Sicilia
Graphical Interactive Strategy for the Analysis of NMR Spectra in Liquid Crystalline Phases. J. Chem. Inf. Comput. Sci. 34 (3) (1994)