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Anne-Clémence Corminboeuf

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Related publications (201)

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

Quantification of "Fuzzy" Chemical Concepts: A Computational Perspective

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Matthew Wodrich

Chemists recurrently utilize "fuzzy'' chemical concepts (e.g. atomic charges, the chemical bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but, nonetheless, are frequently employed as tools for understanding the intr ...

Royal Society of Chemistry2012

How are small endohedral silicon clusters stabilized?

Anne-Clémence Corminboeuf, Fabrice Avaltroni

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 ...

Royal Society of Chemistry2012

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

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Matthew Wodrich

American Chemical Society2012

Biphasic water splitting by osmocene

Hubert Girault, Anne-Clémence Corminboeuf, Xile Hu, Manuel Alejandro Méndez Agudelo, Imren Hatay, Heron Vrubel, Peiyu Ge, Astrid Johana Olaya Avendano

The photochemical reactivity of osmocene in a biphasic water-organic solvent system has been investigated to probe its water splitting properties. The photoreduction of aqueous protons to hydrogen under anaerobic conditions induced by osmocene dissolved in ...

National Academy of Sciences2012

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

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

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

A ratiometric fluorescence sensor for caffeine

Kay Severin, Anne-Clémence Corminboeuf, Nicolas Luisier, Nicolas David Gaeng, Laurane Favre, Albert Ruggi

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 ...

Royal Society of Chemistry2012

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

Anne-Clémence Corminboeuf, Matthew Wodrich

Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...

2012

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Anne-Clémence Corminboeuf, Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana

A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...

American Chemical Society2012

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

Anne-Clémence Corminboeuf

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 ...

Amer Chemical Soc2012

Can an eight pi-electron bare ring be planar?

Anne-Clémence Corminboeuf, Daniel Filipe Dos Santos Alves Jana

Royal Society of Chemistry2011

Fluorescence sensing of caffeine in water with polysulfonated pyrenes

Kay Severin, Sébastien Rochat, Anne-Clémence Corminboeuf

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. ...

Royal Society of Chemistry2011

Efficiency of random search procedures along the silicon cluster series Sin (n=5-10, 15 and 20)

Anne-Clémence Corminboeuf, Fabrice Avaltroni

The efficiency of the simplest isomeric search procedure consisting in random generation of sets of atomic coordinates followed by density functional theory geometry optimization is tested on the silicon cluster series (Si-5-10,Si-15,Si-20). Criteria such ...

Wiley-Blackwell2011

Four-electron oxygen reduction by Tetrathiafulvalene

Hubert Girault, Péter Kalman Péchy, Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Peiyu Ge, Astrid Johana Olaya Avendano

The four-electron reduction of oxygen by tetrathiafulvalene (TTF) in acidified 1,2-dichloroethane and at the acidified water/1,2-dichloroethane interface has been observed. Spectroscopy and ion transfer voltammetry results suggest that the reaction proceed ...

2011

The norbornene mystery revealed

Pierre Vogel, Anne-Clémence Corminboeuf

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 ...

Royal Society of Chemistry2011

A generalized-gradient approximation exchange hole model for dispersion coefficients

Anne-Clémence Corminboeuf

A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost- ...

American Institute of Physics2011

How do electron localization functions describe p-electron delocalization?

Anne-Clémence Corminboeuf

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced elect ...

Royal Society of Chemistry2011

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

Anne-Clémence Corminboeuf, Wei Wu

As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...

American Chemical Society2011

Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning

Anne-Clémence Corminboeuf

The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure property relationships of large chemical systems with particular emphasis on those associated with pi-conjugated fr ...

Schweizerische Chemische Gesellschaft2011

A Density Dependent Dispersion Correction

Anne-Clémence Corminboeuf

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 ...

2011

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