List of works - Emilia Sicilia

A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug

scientific article published on 06 November 2019

Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation of Protonated Cyclophosphamide: A Mass Spectrometry and Quantum Mechanical Study

scientific article published in 2022

Antitumor Platinium(IV) Prodrugs: A Systematic Computational Exploration of Their Reduction Mechanism by l-Ascorbic Acid

scientific article published on 07 March 2019

B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations

scientific article published on 22 December 2017

Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis

scientific article published on 01 August 2019

Complexation of Al3+ and Ni2+ by l-Ascorbic Acid: An Experimental and Theoretical Investigation.

scientific article published on 5 December 2017

Computational Investigation on the Influence of Halogen Atoms on the Photophysical Properties of Tetraphenylporphyrin and Its Zinc (II) Complexes

scientific article published on 19 February 2018

Cytotoxicity of Alizarine versus Tetrabromocathecol Cyclometalated Pt(II) Theranostic Agents: A Combined Experimental and Computational Investigation

scientific article published on 25 April 2022

Hydrolysis in Acidic Environment and Degradation of Satraplatin: A Joint Experimental and Theoretical Investigation

scientific article

Insights from Computations on the Mechanism of Reduction by Ascorbic Acid of PtIV Prodrugs with Asplatin and Its Chlorido and Bromido Analogues as Model Systems

scientific article published on 10 June 2018

Photophysical Exploration of Dual-Approach PtII-BODIPY Conjugates: Theoretical Insights

scientific article published on 25 July 2019

Rationalization of the Superior Anticancer Activity of Phenanthriplatin: An In-Depth Computational Exploration

scientific article published on 09 December 2019

Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3 )n = 1-10 ]+ clusters from DFT and MP2 investigations

scientific article published on 25 March 2019

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

scientific article published on 18 February 2019

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics

scientific article published on 01 March 2019

Theoretical exploration of the photophysical properties of two-component RuII-porphyrin dyes as promising assemblies for a combined antitumor effect

scientific article published on 01 September 2020

Totally green cellulose conversion into bio-oil and cellulose citrate using molten citric acid in an open system: synthesis, characterization and computational investigation of reaction mechanisms

scientific article published on 18 September 2020

Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations