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Anne-Clémence Corminboeuf

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Related publications (201)

Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

Anatole von Lilienfeld, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Boodsarin Sawatlon

AMER CHEMICAL SOC2019

An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction

Michaël Bensimon, Anne-Clémence Corminboeuf, Xile Hu, Fang Song, Michael Markus Busch, Elitsa Petkucheva

The oxygen evolution reaction (OER) is a key process that enables the storage of renewable energies in the form of chemical fuels. Here, we describe a catalyst that exhibits turnover frequencies higher than state-of-the-art catalysts that operate in alkali ...

2019

(Un)supervised learning for the screening and classification of homogeneous catalysts

Anne-Clémence Corminboeuf, Matthew Wodrich, Benjamin André René Meyer, Boodsarin Sawatlon

AMER 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

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

Anne-Clémence Corminboeuf, Antonio Prlj, Thierry Tran, Kun-Han Lin, Daniel Hollas

A recent implementation of time-dependent tight-binding density functional theory is employed in excited state molecular dynamics for the investigation of the fluorescence quenching mechanism in 3 prototypical aggregation-induced emission systems. An asses ...

ROYAL SOC CHEMISTRY2019

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

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

Anatole von Lilienfeld, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Boodsarin Sawatlon

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...

2018

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

How does alkyl chain length modify the properties of triphenylamine-based hole transport materials?

Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin

Royal Society of Chemistry2018

On the Generality of Molecular Volcano Plots

Anne-Clémence Corminboeuf, Matthew Wodrich, Michael Markus Busch, Boodsarin Sawatlon

In homogeneous catalysis, the structure and electronic config-uration of the active catalysts can vary significantly. Changes inligation, oxidation, and spin states have the potential to influ-ence the catalytic cycle energet ics strongly that, to a larged ...

Wiley-VCH Verlag2018

Read between the Molecules: Computational Insights into Organic Semiconductors

Anne-Clémence Corminboeuf, Ganna Gryn'ova, Kun-Han Lin

The performance and key electronic properties of molecular organic semiconductors are dictated by the interplay between the chemistry of the molecular core and the intermolecular factors of which manipulation has inspired both experimentalists and theorist ...

AMER CHEMICAL SOC2018

Improving the Thermodynamic Profiles of Potential Suzuki-Miyaura Cross-Coupling Catalysts by Altering the Electrophilic Coupling Component

Anne-Clémence Corminboeuf, Matthew Wodrich

As a heavily used technique for forming new C-C bonds, developing new catalysts and reaction conditions for Suzuki-Miyaura cross-coupling reactions is desirable. Here, using volcano plots, the influence of the electrophilic coupling component in catalytic ...

Wiley-VCH Verlag2018

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

Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction

Anne-Clémence Corminboeuf, Matthew Wodrich, Michael Markus Busch

The discovery of new homogeneous catalysts that preferentially form one product over another in regio- or enantioselective chemical reactions has traditionally been the province of experimental chemists. Today, computational-based approaches have carved an ...

WILEY-V C H VERLAG GMBH2018

Identifying highly active and regioselective homogeneous catalysts from molecular volcano plots

Anne-Clémence Corminboeuf, Matthew Wodrich

AMER CHEMICAL SOC2018

Enriching the computational chemistry repertoire for a wide-range of molecular interactions

Anne-Clémence Corminboeuf

AMER CHEMICAL SOC2018

Unraveling Metal/Pincer Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formate

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

The hydrogenation of carbon dioxide to formate is an intriguing reaction from both an environmental and an energy perspective, primarily due to the prospective uses of the product as a platform chemical in numerous applications such as an organic hydrogen ...

AMER CHEMICAL SOC2018

A Generalized Picture of C-C Cross-Coupling

Anne-Clémence Corminboeuf, Matthew Wodrich, Michael Markus Busch

Transition metal catalyzed cross-coupling reactions occupy a privileged position in chemistry because of their ability to link myriad functional groups. The numerous variants of this reaction types (e.g., Suzuki, Kumada, Negishi, etc.) differ in the transm ...

American Chemical Society2017

Salt-induced thermochromism of a conjugated polyelectrolyte

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Natalie Renuka Banerji, Yauhen Sheima

We report here the photophysical properties of a water-soluble conjugated polythiophene with cationic side-chains. When dissolved in aqueous buffer solution (PBS, phosphate buffered saline), there is ordering of the polymer chains due to the presence of th ...

Royal Soc Chemistry2017

Photochemistry of 1- and 2-Naphthols and their Water Clusters: The Role of 1ππ*(La) Mediated Hydrogen Transfer to Carbon Atoms

Anne-Clémence Corminboeuf, Antonio Prlj

The computational analysis of isomer- and conformer- dependent photochemistry of 1- and 2-naphthols and their microsolvated water clusters is motivated by their very different excited state reactivity. We present evidence that 1- and 2-naphthol follow dist ...

Wiley-V C H Verlag Gmbh2017

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