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Anne-Clémence Corminboeuf

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Publications associées (201)

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Learning the Exciton Properties of Azo-dyes

Anne-Clémence Corminboeuf, Alberto Fabrizio, Sergio Vela Llausi, Ksenia Briling

The ab initio determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine l ...

AMER CHEMICAL SOC2021

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Anne-Clémence Corminboeuf, Matthew Wodrich, Raimon Fabregat I De Aguilar-Amat, Simone Gallarati, Rubén Laplaza Solanas

Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a significant challenge, as catalysts are typically discovered through experimen ...

ROYAL SOC CHEMISTRY2021

Structure-Property Relationships in Bithiophenes with Hydrogen-Bonded Substituents

Rosario Scopelliti, Kurt Schenk, Anne-Clémence Corminboeuf, Holger Frauenrath, Farzaneh Fadaei Tirani, Bilal Özen, Kun-Han Lin

The use of crystal engineering to control the supramolecular arrangement of pi-conjugated molecules in the solid-state is of considerable interest for the development of novel organic electronic materials. In this study, we investigated the effect of combi ...

WILEY-V C H VERLAG GMBH2021

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

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

The increasing urgency to make chemical processes more environmentally friendly while continuing to derive the chemicals required for modern society from renewable resources requires the development of a forthcoming generation of synthetic processes and th ...

AMER CHEMICAL SOC2020

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Anne-Clémence Corminboeuf, Alberto Fabrizio, Riccardo Petraglia

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

AMER CHEMICAL SOC2020

Optical gap and fundamental gap of oligoynes and carbyne

Jan Cornelius Brauer, Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Holger Frauenrath, Stephen Schrettl, Emmanuel Romaric Contal, Eric Albert Georges Bremond

The optoelectronic properties of various carbon allotropes and nanomaterials have been well established, while the purely sp-hybridized carbyne remains synthetically inaccessible. Its properties have therefore frequently been extrapolated from those of def ...

Nature Research2020

FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

Anne-Clémence Corminboeuf, Kun-Han Lin

We present a fragment-based decomposition analysis tool (FB-REDA) for the reorganisation energy (lambda). This tool delivers insights on how to rationally design low-lambda organic semiconductors. The contribution of the fragment vibrational modes to the r ...

ROYAL SOC CHEMISTRY2020

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Anne-Clémence Corminboeuf, Michele Ceriotti, Veronika Juraskova, Kevin Rossi

We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H2O2 and CH3SO3H in phenol as an example. To address the challenges ...

AMER CHEMICAL SOC2020

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

Ivano Tavernelli, Anne-Clémence Corminboeuf, Berend Smit, 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

Direct Observation of Aggregation-Induced Emission Mechanism

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

The mechanism of aggregation-induced emission, which overcomes the common aggregation-caused quenching problem in organic optoelectronics, is revealed by monitoring the real time structural evolution and dynamics of electronic excited state with frequency ...

Wiley-VCH Verlag GmbH2020

Doped but Stable: Spirobisacridine Hole Transporting Materials for Hysteresis-Free and Stable Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Marius Franckevicius, Sanghyun Paek, Cristina Roldán Carmona, Nikita Drigo, Kun-Han Lin, Pascal Alexander Schouwink, Albertus Adrian Sutanto, Hobeom Kim, Muhammad Sohail

Four spirobisacridine (SBA) hole-transporting materials were synthesized and employed in perovskite solar cells (PSCs). The molecules bear electronically inert alkyl chains of different length and bulkiness, attached to in-plane N atoms of nearly orthogona ...

AMER CHEMICAL SOC2020

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

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Anne-Clémence Corminboeuf, Alberto Fabrizio, Andrea Grisafi, Ksenia Briling

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020

Crystallization and Organic Field-Effect Transistor Performance of a Hydrogen-Bonded Quaterthiophene

Philippe Bugnon, Rosario Scopelliti, Stéphane Suarez, Anne-Clémence Corminboeuf, Holger Frauenrath, Jan Gebers, Riccardo Petraglia, Piotr De Silva, Bilal Özen

Crystalline thin films of pi-conjugated molecules are relevant as the active layers in organic electronic devices. Therefore, materials with enhanced control over the supramolecular arrangement, crystallinity, and thin-film morphology are desirable. Herein ...

2020

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

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

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...

AMER CHEMICAL SOC2020

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Anne-Clémence Corminboeuf, Kun-Han Lin

We present a fragment-based decomposition analysis tool (FB-ECDA) for the electronic coupling of charge transfer processes. This tool provides insight on the sophisticated relationship between molecular packing, electronic coupling, and the molecular trans ...

AMER CHEMICAL SOC2020

The Photoisomerization Pathway(s) of Push‐Pull Phenylazoheteroarenes

Anne-Clémence Corminboeuf, Sergio Vela Llausi

Azoheteroarenes are the most recent derivatives targeted to further improve the properties of azo‐based photoswitches. Their light‐induced mechanism for trans‐cis isomerization is assumed to be very similar to that of the parent azobenzene. As such, they i ...

2020

Correlation between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Helical frontier molecular orbitals (MOs) appear in disubstituted allenes and even-n cumulenes. Chiral molecules are optically active, but while these molecules are single-handed chiral, p-orbitals of both helicities are present. Here we computationally ex ...

AMER CHEMICAL SOC2020

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Jacob Terence Blaskovits, Maria Fumanal Quintana

Singlet fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process; however, its dependence on crystal packing makes molecular design diffi ...

AMER CHEMICAL SOC2020

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