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Anne-Clémence Corminboeuf

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Related publications (201)

Page 5 of 11

Integer Linear Programming for Unsupervised Training Set Selection in Molecular Machine Learning

Anne-Clémence Corminboeuf, Friedrich Eisenbrand, Rubén Laplaza Solanas, Puck Elisabeth van Gerwen, Ksenia Briling, Jan Weinreich, Matthieu Nicolas Haeberle

Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-inspired machine learning (ML) applied to chemistry, we demonstrate the relev ...

IOP Publishing Ltd2025

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Raimon Fabregat I De Aguilar-Amat, Alan Scheidegger

Azobenzene and its derivatives are one of the most widespread molecular scaffolds used in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer on a timescal ...

WILEY-V C H VERLAG GMBH2021

Data Mining the C-C Cross-Coupling Genome

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

The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousan ...

Wiley-VCH Verlag2019

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Anne-Clémence Corminboeuf, Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana

A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...

American Chemical Society2012

H2O2 generation by decamethylferrocene at a liquid | liquid interface

Hubert Girault, Anne-Clémence Corminboeuf, Bin Su, Michel Prudent, Mohamad Hojeij

Hydrogen peroxide generation at a liquid|liquid interface occurs with a yield of 20 % with respect to the concentration of reducing agent (decamethylferrocene). The liquid|liquid interface supplies electrons from the reducing agent and protons from the aqu ...

Wiley-VCH Verlag GmbH2008

Exploring chemical space in the search for improved azoheteroarene-based photoswitches

Anne-Clémence Corminboeuf, Sergio Vela Llausi

In quest of improved photo switches, azoheteroarenes have emerged as a potential alternative to azobenzenes. However, to date the number and types of these species that have been subjected to study are insufficient to provide an in-depth understanding of t ...

ROYAL SOC CHEMISTRY2019

A Caveat on SCC-DFTB and Non-covalent Interactions Involving Sulfur Atoms

Anne-Clémence Corminboeuf, Riccardo Petraglia

Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...

Amer Chemical Soc2013

3DReact: Geometric Deep Learning for Chemical Reactions

Vignesh Ram Somnath, Andreas Krause, Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Puck Elisabeth van Gerwen, Ksenia Briling, Charlotte Cäcilie Gertrud Bunne

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this success, we int ...

2024

The fundamental relation between electrohelicity and molecular optical activity

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

ROYAL SOC CHEMISTRY2023

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

Cost-informed Bayesian reaction optimization †

Jérôme Waser, Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Alexandre Alain Schöpfer, Jan Weinreich

Bayesian optimization (BO) is an efficient method for solving complex optimization problems, including those in chemical research, where it is gaining significant popularity. Although effective in guiding experimental design, BO does not account for experi ...

Royal Society of Chemistry (RSC)2024

Formation and study of single metal ion–phospholipid complexes in biphasic electrospray ionization mass spectrometry

Hubert Girault, Anne-Clémence Corminboeuf, Manuel Alejandro Méndez Agudelo, Michel Prudent, Daniel Filipe Dos Santos Alves Jana

Single metal ion-phospholipid complexes are observed in biphasic electrospray ionization mass spectrometry (BESI-MS) using a dual-channel microsprayer. Such a microsprayer makes it possible to put into contact two immiscible liquids within the Taylor cone. ...

Royal Society of Chemistry2010

Oxygen reduction catalyzed by a fluorinated tetraphenylporphyrin free base at liquid/liquid interfaces

Hubert Girault, Anne-Clémence Corminboeuf, Bin Su, Manuel Alejandro Méndez Agudelo, Imren Hatay

The diprotonated form of a fluorinated free base porphyrin, namely 5-(p-aminophenyl)-10,15,20-tris(pentafluorophenyl)porphyrin (H(2)FAP), can catalyze the reduction of oxygen by a weak electron donor, namely ferrocene (Fc). At a water/1,2-dichloroethane in ...

American Chemical Society2010

Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires

Anne-Clémence Corminboeuf, Ganna Gryn'ova, Pauline Jeanne Ollitrault

Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory. The length and substituent effects on the frontier orbitals energy levels’ are ...

Royal Soc Chemistry2017

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Simone Gallarati, Puck Elisabeth van Gerwen, Lucien Michel Gérard Brey

A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric synthesis, truly general catalysts are difficult or expensive to discover via traditio ...

Royal Soc Chemistry2024

Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands

Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Jérôme Florian Gonthier, Baihua Ye

Rh-III-catalyzed directed C-H functionalizations of arylhydroxamates have become a valuable synthetic tool. To date, the regioselectivity of the insertion of the unsaturated acceptor into the common cyclometalated intermediate was dependent solely on intri ...

Wiley-V C H Verlag Gmbh2014

Capturing Dichotomic Solvent Behavior in Solute−Solvent Reactions with Neural Network Potentials

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das, Veronika Juraskova, Frédéric Célerse

Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically struggle with both the size of the system and the potential complexity of the r ...

American Chemical Society (ACS)2024

Found in translation: Quantum chemical tools for grasping non-covalent interactions

Anne-Clémence Corminboeuf, Ewa Maria Pastorczak

Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...

Amer Inst Physics2017

Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das

The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...

2023

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