Alberto Fabrizio

Cette personne n’est plus à l’EPFL

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Publications associées (30)

Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands

Rosario Scopelliti, Marinella Mazzanti, Anne-Clémence Corminboeuf, Ivica Zivkovic, Alberto Fabrizio, Luciano Barluzzi

Molecular uranium nitride complexes were prepared to relate their small molecule reactivity to the nature of the U & xe001;N & xe001;U bonding imposed by the supporting ligand. The U4+-U4+ nitride complexes, [NBu4][{(((BuO)-Bu-t)(3)SiO)(3)U}(2)(mu-N)], [NB ...

2019

Quantum Chemistry Meets Machine Learning

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat

In this account, we demonstrate how statistical learning approaches can be leveraged across a range of different quantum chemical areas to transform the scaling, nature, and complexity of the problems that we are tackling. Selected examples illustrate the ...

SWISS CHEMICAL SOC2019

Learning (from/about) the ground-state electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

AMER CHEMICAL SOC2019

Transferable Machine-Learning Model of the Electron Density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

How Do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?

Anne-Clémence Corminboeuf, Alberto Fabrizio

In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...

2018

Exploring the Limitation of Molecular Water Oxidation Catalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michael Markus Busch

Linear free energy scaling relationships (LFESRs) and volcano plots are routinely used to assess the performance of heterogeneous electrocatalysts and have only recently been concretely exploited in homogeneous catalysis. These tools efficiently compare an ...

AMER CHEMICAL SOC2018

Synthesis and Characterisation of Semiaromatic Polyamides Comprising Benzofurobenzofuran Repeating Units

Rosario Scopelliti, Anne-Clémence Corminboeuf, Julien Philippe Cretenoud, Holger Frauenrath, Alberto Fabrizio, Farzaneh Fadaei Tirani, Bilal Özen, Thomas Schmaltz, Daniel Görl

Semiaromatic polyamides are attractive engineering polymers owing to their outstanding thermo-mechanical properties. To expand the scope of semiaromatic polyamides by additional optoelectronic features, one may consider the incorporation of extended pi-con ...

2017

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

François Rotzinger, Alberto Fabrizio

The water exchange reaction of the americyl(VI) aqua ion was investigated with quantum chemical methods, density functional theory (DFT), and wave function theory (WFT). Associative and dissociative substitution mechanisms were studied, whereby DFT produce ...

American Chemical Society2016

Rationalizing Fluorescence Quenching in meso-BODIPY Dyes

Anne-Clémence Corminboeuf, Alberto Fabrizio, Antonio Prlj

meso-Substituted boron-dipyrromethene (BODIPY) dyes are a puzzling class of molecules, which feature contrasting emissive behaviors. The full mechanistic picture for these distinctive properties is still missing. Using static and dynamic excited state comp ...

Royal Soc Chemistry2016

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

Basile Curchod, Anne-Clémence Corminboeuf, Alberto Fabrizio, Antonio Prlj, Leonard Floryan

Ab initio molecular electronic structure computations of thiophene-based compounds constitute an active field of research prompted by the growing interest in low-cost materials for organic electronic devices. In particular, the modeling of electronically e ...

2015

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