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Anne-Clémence Corminboeuf

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Related publications (201)

Page 3 of 11

Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin, Nikita Drigo

Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluorescence (TADF), which we examine by temperature-dependent time-resolved ele ...

AMER CHEMICAL SOC2019

Assessment of fine-tuned large language models for real-world chemistry and material science applications

Berend Smit, Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Kevin Maik Jablonka, Sauradeep Majumdar, Joren Jozef M. Van Herck, Beatriz Bueno Mouriño, Seyed Amirmohammad Elahi

The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. Using natural language to train machine learning models opens ...

ROYAL SOC CHEMISTRY2024

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

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Veronika Juraskova, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Simone Gallarati, Puck Elisabeth van Gerwen, Alexandre Alain Schöpfer

In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to o ...

2023

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

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

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

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Anne-Clémence Corminboeuf, Antonio Prlj, Jérôme Florian Gonthier, Ewa Maria Pastorczak

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of May ...

American Institute of Physics2015

SPAHM: the spectrum of approximated Hamiltonian matrices representations

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying philosophy: they all r ...

2022

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

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

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

Reaction Enthalpies Using the Neural-Network-Based X1 Approach: The Important Choice of Input Descriptors

Anne-Clémence Corminboeuf, Matthew Wodrich

Artificial neural networks represent a simple but efficient way to model and correct known errors existing between commonly used density functional computations and experimental data. The recently proposed X1 approach combines B3LYP energies with a neural- ...

2009

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

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

Anne-Clémence Corminboeuf, Ganna Gryn'ova

Highly conductive single-molecule junctions typically involve pi-conjugated molecular bridges, whose frontier molecular orbital energy levels can be fine-tuned to best match the Fermi level of the leads. Fully saturated wires, e.g., alkanes, are typically ...

AMER CHEMICAL SOC2019

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Anne-Clémence Corminboeuf, Nikolay Golubev, Eric Albert Georges Bremond

The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...

American Institute of Physics2014

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

Anne-Clémence Corminboeuf, Wei Wu

As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...

American Chemical Society2011

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

How Strained are Carbomeric-Cycloalkanes?

Anne-Clémence Corminboeuf, Matthew Wodrich, Jérôme Florian Gonthier

The ring strain energies of carbomeric-cycloalkanes (molecules with one or more acetylene spacer units placed into carbon single bonds) are assessed using a series of isodesmic, homodesmotic, and hyperhomodesmotic chemical equations. Isodesmic bond separat ...

American Chemical Society2010

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

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

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

Metric learning for kernel ridge regression: assessment of molecular similarity

Anne-Clémence Corminboeuf, Friedrich Eisenbrand, Raimon Fabregat I De Aguilar-Amat, Puck Elisabeth van Gerwen, Matthieu Nicolas Haeberle

Supervised and unsupervised kernel-based algorithms widely used in the physical sciences depend upon the notion of similarity. Their reliance on pre-defined distance metrics-e.g. the Euclidean or Manhattan distance-are problematic especially when used in c ...

IOP Publishing Ltd2022

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

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

Anne-Clémence Corminboeuf, Antonio Prlj, 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