Emilia Sicilia
Orcid: 0000-0001-5952-9927
According to our database1,
Emilia Sicilia
authored at least 16 papers
between 1994 and 2024.
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Bibliography
2024
Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study.
J. Comput. Chem., April, 2024
2022
Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation of Protonated Cyclophosphamide: A Mass Spectrometry and Quantum Mechanical Study.
J. Chem. Inf. Model., 2022
2021
A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer's Disease. Insights from Ab Initio and Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2021
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., 2021
2020
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug.
J. Comput. Chem., 2020
2019
Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1-10]+ clusters from DFT and MP2 investigations.
J. Comput. Chem., 2019
The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics.
J. Comput. Chem., 2019
2018
B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations.
J. Comput. Chem., 2018
2015
Some examples on the performance of density functional theory in the description of bioinorganic systems and processes.
Proceedings of the 15th IEEE International Conference on Bioinformatics and Bioengineering, 2015
2014
J. Comput. Chem., 2014
2008
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction.
J. Comput. Chem., 2008
2006
J. Comput. Chem., 2006
2005
J. Comput. Chem., 2005
2004
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation.
J. Comput. Chem., 2004
1998
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method.
J. Comput. Chem., 1998
1994
Graphical Interactive Strategy for the Analysis of NMR Spectra in Liquid Crystalline Phases.
J. Chem. Inf. Comput. Sci., 1994