Anne-Clémence Corminboeuf

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We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...

The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and mole ...

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

Donor-acceptor (D-A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. ...

Pincer complexes are widely applied in homogeneous catalysis. However, only very recently has the first pincer complex been discovered in the active site of a metalloenzyme, namely, lactate racemase. Here, we report a synthetic model of the active site of ...

Molecules where the lowest excited singlet state is lower in energy than the lowest triplet are highly promising for a number of organic materials applications as efficiency limitations stemming from spin statistics are overcome. All molecules known to pos ...

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 ...

We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property m ...

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Clusters in the (Be, B, C)@Si-n((0,1,2+)) (n = 6-10) series, isoelectronic to Si-n(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most strik ...

Singlet fission (SF) is a promising multiexciton-generating process. Its demanding energy splitting criterion - that the S-1 energy must be at least twice that of T-1 - has limited the range of materials capable of SF. We propose heteroatom oxidation as a ...

Directly editing an all-carbon quaternary carbon itself of nonstrained acyclic molecules remains underexploited despite the recent advances in the fields of both C–H and C–C bond activation. Herein, we report a palladium-catalyzed migrative carbofluorinati ...

Bond separation reactions of highly branched alkanes are used to assess (de)stabilizing interactions associated with various 1,3-nonbonded substituent patterns. While n- and singly methylated alkanes show positive bond separation energies (BSEs), which inc ...

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...

Transition metal catalyzed cross-coupling reactions occupy a privileged position in chemistry because of their ability to link myriad functional groups. The numerous variants of this reaction types (e.g., Suzuki, Kumada, Negishi, etc.) differ in the transm ...

The dye disodium 3,4:3’,4’-bibenzo[b]thiophene-2,2’-disulfonate can be used as molecular probe for the fluorimetric detection of caffeine in aqueous solution. The fluorescence response is attributed to non-covalent interactions of caffeine with the dye in ...

We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)] ...

The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...

Anne-Clémence Corminboeuf

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Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Pushing the Limits of the Donor-Acceptor Copolymer Strategy for Intramolecular Singlet Fission

Nickel pincer model of the active site of lactate racemase involves ligand participation in hydride transfer

Singlet-Triplet Inversions in Through-Bond Charge-Transfer States

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

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Theory And Practice Of Uncommon Molecular Electronic Configurations

How are small endohedral silicon clusters stabilized?

Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks

Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement

Branched Alkanes Have Contrasting Stabilities

Electron density learning of non-covalent systems

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry

A Generalized Picture of C-C Cross-Coupling

A ratiometric fluorescence sensor for caffeine

A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design