Graphical Interactive Strategy for the Analysis of NMR Spectra in Liquid Crystalline Phases. - G. Celebre; G. De Luca; M. Longeri; Emilia Sicilia (J. Chem. Inf. Comput. Sci., 1994)

Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method. - Tzonka Mineva; Nino Russo; Emilia Sicilia (J. Comput. Chem., 1998)

On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation. - Mihai V. Putz; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2004)

Newly developed basis sets for density functional calculations. - Sandro Chiodo; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2005)

Methane activation by chromium oxide cations in the gas phase: A theoretical study. - Ivan Rivalta; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2006)

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. - Gennady N. Chuev; Maxim V. Fedorov; Sandro Chiodo; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2008)

Electronic spectra and intersystem spin-orbit coupling in 1, 2- and 1, 3-squaraines. - Marta Erminia Alberto; Gloria Mazzone; Angelo Domenico Quartarolo; Flavio Fortes Ramos Sousa; Emilia Sicilia; Nino Russo (J. Comput. Chem., 2014)

Some examples on the performance of density functional theory in the description of bioinorganic systems and processes. - Tiziana Marino; Nino Russo; Emilia Sicilia; Marirosa Toscano (BIBE, 2015)

B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. - Chiara Ricca; Frédéric Labat; Claudia Zavala; Nino Russo; Carlo Adamo; Gabriel Merino; Emilia Sicilia (J. Comput. Chem., 2018)

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. - Diego Cesario; Mariagrazia Fortino; Tiziana Marino; Francesca Nunzi; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2019)

Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1-10]+ clusters from DFT and MP2 investigations. - Awatef Hattab; Zoubeida Dhaouadi; Alhadji Malloum; Jean Jules Fifen; Souad Lahmar; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2019)

A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. - Fortuna Ponte; GiovanniMaria Piccini; Emilia Sicilia; Michele Parrinello (J. Comput. Chem., 2020)

Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti-cancer complexes: A DFT computational study. - Stefano Scoditti; Vincenzo Vigna; Eslam Dabbish; Emilia Sicilia (J. Comput. Chem., 2021)

A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer's Disease. Insights from Ab Initio and Molecular Dynamics Simulations. - Alessandra G. Ritacca; Ida Ritacco; Eslam Dabbish; Nino Russo; Gloria Mazzone; Emilia Sicilia (J. Chem. Inf. Model., 2021)

Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation of Protonated Cyclophosphamide: A Mass Spectrometry and Quantum Mechanical Study. - Mohamed Korany; Ida Ritacco; Eslam Dabbish; Emilia Sicilia; Tamer Shoeib (J. Chem. Inf. Model., 2022)

Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT-related properties. - Pierraffaele Barretta; Stefano Scoditti; Daniele Belletto; Fortuna Ponte; Vincenzo Vigna; Gloria Mazzone; Emilia Sicilia (J. Comput. Chem., 2024)

Computational assessment of the use of graphene-based nanosheets as PtII chemotherapeutics delivery systems. - Daniele Belletto; Vincenzo Vigna; Pierraffaele Barretta; Fortuna Ponte; Gloria Mazzone; Stefano Scoditti; Emilia Sicilia (J. Comput. Chem., 2024)

Machine Learning-Based Prediction of Reduction Potentials for PtIV Complexes. - Vincenzo Vigna; Tânia F. G. G. Cova; Sandra C. C. Nunes; A. A. C. C. Pais; Emilia Sicilia (J. Chem. Inf. Model., 2024)

Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study. - Eslam Dabbish; Stefano Scoditti; Mohammed N. I. Shehata; Ida Ritacco; Mahmoud A. A. Ibrahim; Tamer Shoeib; Emilia Sicilia (J. Comput. Chem., 2024)

Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning. - Vincenzo Vigna; Tânia F. G. G. Cova; A. A. C. C. Pais; Emilia Sicilia (J. Cheminformatics, 2025)