Alberto Fabrizio

Cette personne a quitté l’EPFL

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Publications associées (28)

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OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Rubén Laplaza Solanas, Sergio Vela Llausi, Simone Gallarati, Puck Elisabeth van Gerwen

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

Electron density learning of non-covalent systems

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

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

2019

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Anne-Clémence Corminboeuf, Alberto Fabrizio

Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic hydrocarbons (PAHs, or namely nanographenes), necessitating a rational and atomical ...

AMER CHEMICAL SOC2019

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

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

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

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

Synthesis and Characterisation of Semiaromatic Polyamides Comprising Benzofurobenzofuran Repeating Units

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

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

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

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

AMER CHEMICAL SOC2019