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Emilia Sicilia
ORCID
Publication Activity (10 Years)
Years Active: 1994-2022
Publications (10 Years): 8
Top Topics
Multiple Targets
Molecular Dynamics Simulations
Reasoning Processes
Infrared
Top Venues
J. Comput. Chem.
J. Chem. Inf. Model.
BIBE
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Publications
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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)