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

Angewandte Chemie International Edition, 2019-03, Vol.58 (12), p.3976-3980

International ed. in English, 2019

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Anticancer Activity, Reduction Mechanism and G-Quadruplex DNA Binding of a Redox-Activated Platinum(IV)-Salphen Complex

International journal of molecular sciences, 2022-12, Vol.23 (24), p.15579

2022

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Porphyrins and Metalloporphyrins Combined with N-Heterocyclic Carbene (NHC) Gold(I) Complexes for Photodynamic Therapy Application: What Is the Weight of the Heavy Atom Effect?

Molecules (Basel, Switzerland), 2022-07, Vol.27 (13), p.4046

2022

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How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly

Molecules (Basel, Switzerland), 2022-09, Vol.27 (17), p.5635

2022

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (51), p.9773-9781

2017

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Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy

Molecules (Basel, Switzerland), 2017-06, Vol.22 (7), p.1093

2017

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Exploring the Structure-Performance Relationship of Sulfonated Polysulfone Proton Exchange Membrane by a Combined Computational and Experimental Approach

Polymers, 2021-03, Vol.13 (6), p.959

2021

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A multi-methodological inquiry of the behavior of cisplatin-based Pt(IV) derivatives in the presence of bioreductants with a focus on the isolated encounter complexes

Journal of biological inorganic chemistry, 2020-06, Vol.25 (4), p.655-670

2020

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Host-Guest Complexation of Oxaliplatin and Para- Sulfonatocalix[n]Arenes for Potential Use in Cancer Therapy

Molecules (Basel, Switzerland), 2020-12, Vol.25 (24), p.5926

2020

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Hydrogen Release from Dialkylamine-Boranes Promoted by Mg and Ca Complexes: A DFT Analysis of the Reaction Mechanism

Chemistry : a European journal, 2014-05, Vol.20 (20), p.5967-5976

2014

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Computational Studies of the Photogeneration from Dihydrosanguinarine and the Probable Cytotoxicity Mechanism of Sanguinarine

Applied sciences, 2022-02, Vol.12 (3), p.1095

2022

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Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

International journal of molecular sciences, 2019-04, Vol.20 (8), p.2002

2019

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Elusive Intermediates in the Breakdown Reactivity Patterns of Prodrug Platinum(IV) Complexes

Journal of the American Society for Mass Spectrometry, 2019-10, Vol.30 (10), p.1881-1894

2019

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Anionic cyclometalated Pt(ii) and Pt(iv) complexes respectively bearing one or two 1,2-benzenedithiolate ligands

Dalton transactions : an international journal of inorganic chemistry, 2018, Vol.47 (33), p.11645-11657

2018

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The Role of Chelating Phosphine Rhodium Complexes in Dehydrocoupling Reactions of Amine-Boranes: A Theoretical Investigation Attempting To Rationalize the Observed Behaviors

ACS catalysis, 2014-04, Vol.4 (4), p.1104-1113

2014

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Synthesis, Characterization and Host-Guest Complexation of Asplatin: Improved In Vitro Cytotoxicity and Biocompatibility as Compared to Cisplatin

Pharmaceuticals (Basel, Switzerland), 2022-02, Vol.15 (2), p.259

2022

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Experimental and Computational Investigations of Carboplatin Supramolecular Complexes

ACS omega, 2020-12, Vol.5 (48), p.31456-31466

2020

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Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines

Journal of computational chemistry, 2014-11, Vol.35 (29), p.2107-2113

2014

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On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey

Journal of chemical theory and computation, 2009-07, Vol.5 (7), p.1849-1857

2009

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Mechanistic Investigation of the Hydrogenation of O2 by a Transfer Hydrogenation Catalyst

Journal of the American Chemical Society, 2010-03, Vol.132 (12), p.4178-4190

2010

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Can BODIPY Dimers Act as Photosensitizers in Photodynamic Therapy? A Theoretical Prediction

Frontiers in physics, 2018-12, Vol.6

2018

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Computation modeling as a tool for the exploration of complex multistep reaction cycles in homogeneous catalysis. Some selected examples in the framework of the use of hydrogen as a fuel of the future

International journal of quantum chemistry, 2016-11, Vol.116 (21), p.1507-1512

Sicilia, Emilia

2016

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The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene on PdAu surface alloys. A theoretical cluster model study

Chemical physics letters, 2010-06, Vol.493 (1), p.87-93

2010

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Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst

Journal of molecular modeling, 2014-05, Vol.20 (5), p.2250-2250, Article 2250

2014

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

Chemistry : a European journal, 2020-01, Vol.26 (1), p.259-268

2020

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

Anticancer Activity, Reduction Mechanism and G-Quadruplex DNA Binding of a Redox-Activated Platinum(IV)-Salphen Complex

Porphyrins and Metalloporphyrins Combined with N-Heterocyclic Carbene (NHC) Gold(I) Complexes for Photodynamic Therapy Application: What Is the Weight of the Heavy Atom Effect?

How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly

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

Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy

Exploring the Structure-Performance Relationship of Sulfonated Polysulfone Proton Exchange Membrane by a Combined Computational and Experimental Approach

A multi-methodological inquiry of the behavior of cisplatin-based Pt(IV) derivatives in the presence of bioreductants with a focus on the isolated encounter complexes

Host-Guest Complexation of Oxaliplatin and Para- Sulfonatocalix[n]Arenes for Potential Use in Cancer Therapy

Hydrogen Release from Dialkylamine-Boranes Promoted by Mg and Ca Complexes: A DFT Analysis of the Reaction Mechanism

Computational Studies of the Photogeneration from Dihydrosanguinarine and the Probable Cytotoxicity Mechanism of Sanguinarine

Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

Elusive Intermediates in the Breakdown Reactivity Patterns of Prodrug Platinum(IV) Complexes

Anionic cyclometalated Pt(ii) and Pt(iv) complexes respectively bearing one or two 1,2-benzenedithiolate ligands

The Role of Chelating Phosphine Rhodium Complexes in Dehydrocoupling Reactions of Amine-Boranes: A Theoretical Investigation Attempting To Rationalize the Observed Behaviors

Synthesis, Characterization and Host-Guest Complexation of Asplatin: Improved In Vitro Cytotoxicity and Biocompatibility as Compared to Cisplatin

Experimental and Computational Investigations of Carboplatin Supramolecular Complexes

Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines

On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey

Mechanistic Investigation of the Hydrogenation of O2 by a Transfer Hydrogenation Catalyst

Can BODIPY Dimers Act as Photosensitizers in Photodynamic Therapy? A Theoretical Prediction

Computation modeling as a tool for the exploration of complex multistep reaction cycles in homogeneous catalysis. Some selected examples in the framework of the use of hydrogen as a fuel of the future

The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene on PdAu surface alloys. A theoretical cluster model study

Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst

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

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