Anne-Clémence Corminboeuf

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In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molas ...

1,1-Bi(endo,exo,syn-pentacyclo[3.3.3.02,4.06,8.09,11]undecyl)[1,1-bi(trishomobarrelenyl)] (4) has been prepared as a 1:1 mixture of its meso- and d,l-diastereomers in six steps from trishomobarrelene 1 via the amine 5, the N,N-bis(trishomobarrelenyl)sulfam ...

Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between two nonbonded f ...

meso-Substituted boron-dipyrromethene (BODIPY) dyes are a puzzling class of molecules, which feature contrasting emissive behaviors. The full mechanistic picture for these distinctive properties is still missing. Using static and dynamic excited state comp ...

Ab initio molecular electronic structure computations of thiophene-based compounds constitute an active field of research prompted by the growing interest in low-cost materials for organic electronic devices. In particular, the modeling of electronically e ...

Truxene and its derivatives have been extensively employed for various applications and are considered as promising dopant-free hole transport materials (HTMs) in perovskite solar cells (PSCs). Yet, a systematic exploration of their performance for this sp ...

The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units, such as thiophene and its oligomers, is as challenging as it is contentious. A comprehensive excited state dynamics analysis o ...

Semiaromatic polyamides are attractive engineering polymers owing to their outstanding thermo-mechanical properties. To expand the scope of semiaromatic polyamides by additional optoelectronic features, one may consider the incorporation of extended pi-con ...

Volcano plots and activity maps are powerful tools for studying homogeneous catalysis. Once constructed, they can be used to estimate and predict the performance of a catalyst from one or more descriptor variables. The relevance and utility of these tools ...

Mass spectrometry techniques employing electron capture and electron transfer dissociation represent powerful approaches for the analysis of biological samples. Despite routine employment in analytical fields, the underlying physical processes dictating pe ...

Intramolecular singlet fission (iSF) has shown Or potential to improve the power conversion efficiency in photo-voltaic devices by promoting the splitting of a photon-absorbing singlet exciton into two triplet excitons within a single molecule. Among diffe ...

Azoheteroarenes are the most recent derivatives targeted to further improve the properties of azo‐based photoswitches. Their light‐induced mechanism for trans‐cis isomerization is assumed to be very similar to that of the parent azobenzene. As such, they i ...

Linear free energy scaling relationships and volcano plots are common tools used to identify potential heterogeneous catalysts for myriad applications. Despite the striking simplicity and predictive power of volcano plots, they remain unknown in homogeneou ...

Anne-Clémence Corminboeuf

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Toward in silico Catalyst Optimization

1,1-Bi(trishomobarrelenyl) - Synthesis and Chiroptic Properties

Range Separation of the Interaction Potential in Intermolecular and Intramolecular Symmetry-Adapted Perturbation Theory

Rationalizing Fluorescence Quenching in meso-BODIPY Dyes

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

A Rising Star: Truxene as a Promising Hole Transport Material

Direct Assessment of Electron Delocalization on NMR Chemical Shifts

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory

Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems

Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

Synthesis and Characterisation of Semiaromatic Polyamides Comprising Benzofurobenzofuran Repeating Units

Enriching the computational chemistry repertoire for a wide-range of molecular interactions

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

Heterolytic N-Calpha Bond Cleavage in Electron Capture and Transfer Dissociation of Peptide Cations

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

The Photoisomerization Pathway(s) of Push‐Pull Phenylazoheteroarenes

Editorial

Linear Scaling Relationships and Volcano Plots in Homogeneous Catalysis – Revisiting the Suzuki Reaction

Editorial

Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes