Anne-Clémence Corminboeuf

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Anne-Clémence Corminboeuf

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

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

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

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

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

Machine intelligence for chemical reaction space

Structure-Property Relationships in Bithiophenes with Hydrogen-Bonded Substituents

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

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

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

Quantum Chemistry Meets Machine Learning

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

Overcoming systematic DFT errors for hydrocarbon reaction energies

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

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

The norbornene mystery revealed

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

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

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

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