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Anne-Clémence Corminboeuf

Cette personne a quitté l’EPFL

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Publications associées (201)

Page 4 sur 11

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

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

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

Direct Evaluation of the Hyperconjugative Interactions in 1,1,1-Trihaloethane (CH3CX3, X = F, Cl, and Br)

Anne-Clémence Corminboeuf

Following the computational strategy proposed by Mulliken in 1939 (J. Chem. Phys. 1939, 7 (5), 339-352), when the concept of hyperconjugation was coined, we evaluated the hyperconjugative stabilization energy in 1,1,1-trihaloethane using the block-localize ...

Amer Chemical Soc2014

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

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

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

The immobilization of molecular catalysts imposes spatial constraints on their active site. We reveal that in bifunctional catalysis such constraints can also be utilized as an appealing handle to boost intrinsic activity through judicious control of the a ...

Wiley-VCH Verlag GmbH2022

Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?

Anne-Clémence Corminboeuf, Matthew Wodrich

Au(I) catalysts promote the intramolecular cycloisomerization of 1,n-enynes, as well as facilitate reactions with alcohols, characteristics that have led to their wide-spread in the synthesis of complex natural products. Literature reports of Cu and Ag spe ...

WILEY-V C H VERLAG GMBH2021

Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes

Jieping Zhu, Anne-Clémence Corminboeuf, Qian Wang, Simone Gallarati, Takuji Fujii

Benzocyclobutenes (BCBs) are highly valuable compounds in organic synthesis, medicinal chemistry, and materials science. However, catalytic modular synthesis of functionalized BCBs from easily accessible starting materials remains limited. We report herein ...

2022

Insights into Reaction Intermediates to Predict Synthetic Pathways for Shape-Controlled Metal Nanocrystals

Anne-Clémence Corminboeuf, Raffaella Buonsanti, Anna Loiudice, Shubhajit Das, James Richard Pankhurst, Valeria Mantella, Pranit Srinivas Iyengar, Michal Stanislaw Strach

Understanding nucleation phenomena is crucial across all branches of physical and natural sciences. Colloidal nanocrystals are among the most versatile and tunable synthetic nanomaterials. While huge steps have been made in their synthetic development, syn ...

2019

Machine intelligence for chemical reaction space

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas

Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances and more sustainable processes. The current wave of machine intelligence is revolutioni ...

WILEY2022

Structure-Property Relationships in Bithiophenes with Hydrogen-Bonded Substituents

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

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

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

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

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Iwona Swiderska, Anne-Clémence Corminboeuf, Kun-Han Lin, Jacob Terence Blaskovits, Raimon Fabregat I De Aguilar-Amat

The reorganization energy (lambda), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how lambda is influenced by con ...

AMER CHEMICAL SOC2021

A β-Carbon elimination strategy for convenient in situ access to cyclopentadienyl metal complexes

Gints Smits, Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Benoît Daniel Bertrand Audic

The electronic and steric properties of tailored cyclopentadienyl (Cp) ligands are powerful handles to modulate the catalytic properties of their metal complexes. This requires the individual preparation, purification and storage of each ligand/metal combi ...

2017

Quantum Chemistry Meets Machine Learning

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

In this account, we demonstrate how statistical learning approaches can be leveraged across a range of different quantum chemical areas to transform the scaling, nature, and complexity of the problems that we are tackling. Selected examples illustrate the ...

SWISS CHEMICAL SOC2019

Enhanced inverted singlet-triplet gaps in azaphenalenes and non-alternant hydrocarbons

Anne-Clémence Corminboeuf

Inverted singlet-triplet gaps may lead to novel molecular emitters if a rational design approach can be achieved. We uncover a substituent strategy that enables tuning of the gap and succeed in inducing inversion in near-gapless molecules. Based on known i ...

Royal Society of Chemistry2024

Overcoming systematic DFT errors for hydrocarbon reaction energies

Anne-Clémence Corminboeuf, Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Toward Functional Type III [Fe]-Hydrogenase Biomimics for H2 Activation: Insights from Computation

Xile Hu, Anne-Clémence Corminboeuf, Matthew Wodrich

The chemistry of [Fe]-hydrogenase has attracted significant interest due to its ability to activate molecular hydrogen. The intriguing properties of this enzyme have prompted the synthesis of numerous small molecule mimics aimed at activating H2. Despite c ...

Wiley-V C H Verlag Gmbh2015

Why are (NN2)Ni pincer complexes active for alkyl-alkyl coupling: ß-H elimination is kinetically accessible but thermodynamically uphill

Rosario Scopelliti, Xile Hu, Anne-Clémence Corminboeuf, Oleg Vechorkin, Jan Breitenfeld

Isomerization and olefin exchange experiments show that β-H elimination is kinetically viable but thermodynamically unfavorable in [(MeNN2)Ni-alkyl] complexes. The intermediacy of Ni-hydride species was corroborated by a trapping experiment. The alkyl comp ...

American Chemical Society2010

The norbornene mystery revealed

Pierre Vogel, Anne-Clémence Corminboeuf

The long-standing mystery surrounding the peculiar electronic structure of norbornene and its derivatives is revealed by the direct comparisons of their properties with those of reference analogues with localized double bonds (i.e. Lewis structures). Our b ...

Royal Society of Chemistry2011

Exploring the Limits of DFT for Interaction Energies of Molecular Precursors to Organic Electronics

Anne-Clémence Corminboeuf

Neutral and charged assemblies of π-conjugated molecules span the field of organic electronics. Electronic structure computations can provide valuable information regarding the nature of the intermolecular interactions within molecular precursors to organi ...

Amer Chemical Soc2012

Symmetry-Induced Singlet-Triplet Inversions in Non-Alternant Hydrocarbons

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

Molecules with inversion of the singlet and triplet excited-state energies are highly promising for the development of organic light-emitting diodes (OLEDs). To date, azaphenalenes are the only class of molecules where these inversions have been identified ...

Wiley-VCH Verlag GmbH2023