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2020 – today
- 2024
[j18]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): 663-670 (2024)- [j17]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): 2034-2041 (2024) - [j16]Daniele Belletto, Vincenzo Vigna, Pierraffaele Barretta, Fortuna Ponte, Gloria Mazzone, Stefano Scoditti, Emilia Sicilia:
Computational assessment of the use of graphene-based nanosheets as PtII chemotherapeutics delivery systems. J. Comput. Chem. 45(24, September): 2059-2070 (2024) - [j15]Vincenzo Vigna, Tânia F. G. G. Cova, Sandra C. C. Nunes, A. A. C. C. Pais, Emilia Sicilia:
Machine Learning-Based Prediction of Reduction Potentials for PtIV Complexes. J. Chem. Inf. Model. 64(9): 3733-3743 (2024) - 2022
- [j14]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): 4411-4419 (2022) - 2021
- [j13]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): 608-619 (2021) - [j12]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): 3397-3410 (2021) - 2020
- [j11]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): 290-294 (2020)
2010 – 2019
- 2019
- [j10]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): 944-951 (2019) - [j9]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): 1707-1717 (2019) - 2018
- [j8]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): 637-647 (2018) - 2015
- [c1]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: 1-3 - 2014
- [j7]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): 2107-2113 (2014)
2000 – 2009
- 2008
- [j6]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): 2406-2415 (2008) - 2006
- [j5]Ivan Rivalta, Nino Russo, Emilia Sicilia:
Methane activation by chromium oxide cations in the gas phase: A theoretical study. J. Comput. Chem. 27(2): 174-187 (2006) - 2005
- [j4]Sandro Chiodo, Nino Russo, Emilia Sicilia:
Newly developed basis sets for density functional calculations. J. Comput. Chem. 26(2): 175-184 (2005) - 2004
- [j3]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): 994-1003 (2004)
1990 – 1999
- 1998
- [j2]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): 290-299 (1998) - 1994
- [j1]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): 539-545 (1994)
Coauthor Index
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