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Anne-Clémence Corminboeuf

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Related publications (201)

Page 9 of 11

Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Simone Gallarati

Bifunctional hydrogen-bond donors/amines are commonly encountered organocatalysts in asymmetric synthesis. Existing computational tools do not take full advantage of their modularity to suggest tailored designs because they generally rely on evaluating the ...

2022

Implications of Charge Penetration for the Heteroatom-Containing Organic Semiconductors

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The non-covalent interactions of neutral π-conjugated cores, pertinent to organic semiconductor materials, are intimately related to their charge transport properties and involve a subtle interplay of dispersion, Pauli repulsion and electrostatic contribut ...

2016

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

Anne-Clémence Corminboeuf, Cyril Piemontesi, Aurore Marie-France Delachat

The description of ground state charge-transfer complexes is highly challenging. Illustrative examples include large overestimations of charge-transfer by local and semi-local density functional approximations as well as inaccurate binding energies. It is ...

2012

Toward in silico Catalyst Optimization

Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Rubén Laplaza Solanas

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 ...

SWISS CHEMICAL SOC2023

Rationalizing Fluorescence Quenching in meso-BODIPY Dyes

Anne-Clémence Corminboeuf, Alberto Fabrizio, Antonio Prlj

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 ...

Royal Soc Chemistry2016

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

Anne-Clémence Corminboeuf, Matthew Wodrich

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 ...

2009

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

Anne-Clémence Corminboeuf

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 ...

2024

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

Anne-Clémence Corminboeuf, Basile Curchod, Alberto Fabrizio, Antonio Prlj

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 ...

2015

A Rising Star: Truxene as a Promising Hole Transport Material

Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin

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 ...

American Chemical Society2017

Direct Assessment of Electron Delocalization on NMR Chemical Shifts

Anne-Clémence Corminboeuf, Daniel Filipe Dos Santos Alves Jana

Wiley-VCH Verlag GmbH2009

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

Anne-Clémence Corminboeuf

2009

Synthesis and Characterisation of Semiaromatic Polyamides Comprising Benzofurobenzofuran Repeating Units

Rosario Scopelliti, Anne-Clémence Corminboeuf, Farzaneh Fadaei Tirani, Holger Frauenrath, Alberto Fabrizio, Bilal Özen, Daniel Görl, Julien Philippe Cretenoud, Thomas Schmaltz

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 ...

2017

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

Anne-Clémence Corminboeuf, Basile Curchod, Antonio Prlj

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 ...

Royal Society of Chemistry2015

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

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

AMER CHEMICAL SOC2019

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

Anne-Clémence Corminboeuf

AMER CHEMICAL SOC2018

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

Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas, Shubhajit Das

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 ...

2022

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

Anne-Clémence Corminboeuf, Yury Tsybin, Matthew Wodrich, Konstantin Zhurov, Aleksey Vorobyev, Hisham Ben Hamidane

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 ...

Amer Chemical Soc2012

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

Anne-Clémence Corminboeuf, Maria Fumanal Quintana, Raimon Fabregat I De Aguilar-Amat

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 ...

AMER CHEMICAL SOC2021

The Photoisomerization Pathway(s) of Push‐Pull Phenylazoheteroarenes

Anne-Clémence Corminboeuf, Sergio Vela Llausi

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 ...

2020

Editorial

Anne-Clémence Corminboeuf

Swiss Chemical Soc2014