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Anne-Clémence Corminboeuf

Cette personne a quitté l’EPFL

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Publications associées (201)

Page 2 sur 11

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity

Jérôme Waser, Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas, Alexandre Alain Schöpfer

Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven approaches, in contrast to screening procedures based on intuition, have the poten ...

Amer Chemical Soc2024

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

Transferable Machine-Learning Model of the Electron Density

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

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

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Berend Smit, Anne-Clémence Corminboeuf, Ivano Tavernelli, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

cell2mol: encoding chemistry to interpret crystallographic data

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Sergio Vela Llausi, Yuri Cho

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

NATURE PORTFOLIO2022

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Adam Antoni Sobczuk, Anne-Clémence Corminboeuf, Pascal Miéville, Riccardo Petraglia, Giuseppe Sforazzini, Emilie Baudat, Adrien Georges Nicolai

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

2016

SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling, Yannick Calvino Alonso

Recently, we introduced a class of molecular representations for kernel-based regression methods─the spectrum of approximated Hamiltonian matrices (SPAHM)─that takes advantage of lightweight one-electron Hamiltonians traditionally used as a self-consistent ...

2024

Physics-based representations for machine learning properties of chemical reactions

Anne-Clémence Corminboeuf, Matthew Wodrich, Alberto Fabrizio, Puck Elisabeth van Gerwen

Physics-based representations constructed using only atomic positions and nuclear charges (also known as quantum machine learning, QML) allow for the reliable and efficient inference of molecular properties from training data. Chemistry is a science rooted ...

2022

What governs nitrogen configuration in substituted aminophosphines?

Anne-Clémence Corminboeuf, Matthew Wodrich

The trigonal planar geometry of the nitrogen atom in commonly used phosphoramidite ligands is not in line with the traditional valence shell electron pair repulsion (VSEPR) model. In this work, the effects governing nitrogen configuration in several substi ...

2008

i-PI 2.0: A universal force engine for advanced molecular simulations

Michele Ceriotti, Anne-Clémence Corminboeuf, David Mark Wilkins, Bingqing Cheng, Venkat Kapil, Mariana Rossi Carvalho, Riccardo Petraglia, Benjamin Aaron Helfrecht, Robert Horst Meissner

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Simone Gallarati, Lukasz Piotr Wozniak, Miyeon Chang

Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...

2022

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials

Anne-Clémence Corminboeuf, Matthew Wodrich, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Frédéric Célerse

Structurally and conformationally diverse databases are needed to train accurate neural networks or kernel-based potentials capable of exploring the complex free energy landscape of flexible functional organic molecules. Curating such databases for species ...

Amer Chemical Soc2024

Data-powered augmented volcano plots for homogeneous catalysis

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

Given the computational resources available today, data-driven approaches can propel the next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data generation, statistical analysis, and dimensionality reduction algorithm ...

2020

Helical electronic transitions of spiroconjugated molecules

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

Royal Society of Chemistry2021

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Edgar Albert Engel, Veronika Juraskova

The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of finite-temperature fluctuations. To reach this goal, a diverse set of methods has been pr ...

2022

Identifying clusters as low-lying minima - Efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels

Anne-Clémence Corminboeuf, Fabrice Avaltroni

Molecular candidates possessing unconventional chemical bonding paradigms (e.g., boron wheels, molecular stars, and multicenter bonding) have attracted a great deal of attention by the computational community. The viability of such systems is necessarily a ...

Wiley-Blackwell2011

Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature

Anna Fontcuberta i Morral, Anne-Clémence Corminboeuf, Emad Oveisi, Holger Frauenrath, Javier Reguera Gomez, Stephen Schrettl, Riccardo Petraglia, Yannik Fontana, Guillaume Pasche

Carbon nanostructures that feature two-dimensional extended nanosheets are important components for technological applications such as high-performance composites, lithium-ion storage, photovoltaics and nanoelectronics. Chemical functionalization would ren ...

Nature Publishing Group2014

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Shubhajit Das, Jacob Terence Blaskovits

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

Amer Chemical Soc2024

The Genesis of Molecular Volcano Plots

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

For the past two decades, linear free energy scaling relationships and volcano plots have seen frequent use as computational tools that aid in understanding and predicting the catalytic behavior of heterogeneous and electrocatalysts. Based on Sabatier's pr ...

American Chemical Society2021

Design of Frustrated Lewis Pair Catalysts for Direct Hydrogenation of CO2

Paul Joseph Dyson, Anne-Clémence Corminboeuf, Shubhajit Das, Roland Christopher Turnell-Ritson

Despite recent progress in the chemistry of frustrated Lewis pairs (FLPs), direct FLP-catalyzed hydrogenation of CO2 remains elusive. From a near-infinite array of plausible Lewis pairs, it is challenging to identify individual combinations that are approp ...

Wiley-VCH Verlag GmbH2022