Anne-Clémence Corminboeuf

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The commercially available fluorescence dye 8-hydroxypyrene-1,3,6-trisulfonate (HPTS) can be used as a selective molecular probe for the detection of caffeine in aqueous solution. ...

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-induced emission. Despite many studies on the optical properties of TPE and its derivatives, the origin of the non-emissive behavior in the gas phase or in dilute solutions ...

We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of targeted properties. The flexibility and generality of this tool are validated and d ...

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 ...

Packing constraints and precise placement of functional groups are the reason that organic molecules in the crystalline state often display unusual physical or chemical properties not observed in solution. Here we report a single-crystal-to-single-crystal ...

Chiral cyclopentadienyl (CpX) metal complexes are frequently used in asymmetric catalysis by virtue of their high reactivity and selectivity. Planar-chiral-only rhodium and iridium cyclopentadienyl complexes are particularly promising due to unrestricted c ...

As a heavily used technique for forming new C-C bonds, developing new catalysts and reaction conditions for Suzuki-Miyaura cross-coupling reactions is desirable. Here, using volcano plots, the influence of the electrophilic coupling component in catalytic ...

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 ...

Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF) materials, in particular, have attracted growing interest as they can be easily imp ...

Density functional approximations fail to provide an accurate treatment of weak interactions. More recent, but not readily available functionals can lead to significant improvements. A simple alternative to correct for the missing weak interactions is to a ...

Anne-Clémence Corminboeuf

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Learning (from/about) the ground-state electron density

(Un)supervised learning for the screening and classification of homogeneous catalysts

Can an eight pi-electron bare ring be planar?

Fluorescence sensing of caffeine in water with polysulfonated pyrenes

Reply to “Comment on ‘Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme"

How does Tetraphenylethylene Relax from its Excited States?

Genetic Optimization of Homogeneous Catalysts

Optical gap and fundamental gap of oligoynes and carbyne

A Multi-Step Single-Crystal-to-Single-Crystal Bromodiacetylene Dimerization

Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C-H Functionalizations

Improving the Thermodynamic Profiles of Potential Suzuki-Miyaura Cross-Coupling Catalysts by Altering the Electrophilic Coupling Component

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Identifying highly active and regioselective homogeneous catalysts from molecular volcano plots

Optimizing the Thermodynamics and Kinetics of the Triplet-Pair Dissociation in Donor–Acceptor Copolymers for Intramolecular Singlet Fission

A Density Dependent Dispersion Correction

Isodesmic or homodesmotic: Choosing proper equations for evaluating strain energies and stabilizing effects

Charting a course for chemistry

Can five-membered Te2N2S rings be considered aromatic