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Anne-Clémence Corminboeuf

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Related publications (201)

Identifying clusters as low-lying minima - Efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels

Anne-Clémence Corminboeuf, Fabrice Avaltroni

Molecular candidates possessing unconventional chemical bonding paradigms (e.g., boron wheels, molecular stars, and multicenter bonding) have attracted a great deal of attention by the computational community. The viability of such systems is necessarily a ...

Wiley-Blackwell2011

Branched Alkanes Have Contrasting Stabilities

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Matthew Wodrich

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 ...

American Chemical Society2010

System-Dependent Density Based Dispersion Correction

Anne-Clémence Corminboeuf

Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...

2010

Formation and study of single metal ion–phospholipid complexes in biphasic electrospray ionization mass spectrometry

Hubert Girault, Michel Prudent, Anne-Clémence Corminboeuf, Manuel Alejandro Méndez Agudelo, Daniel Filipe Dos Santos Alves Jana

Single metal ion-phospholipid complexes are observed in biphasic electrospray ionization mass spectrometry (BESI-MS) using a dual-channel microsprayer. Such a microsprayer makes it possible to put into contact two immiscible liquids within the Taylor cone. ...

Royal Society of Chemistry2010

Why are (NN2)Ni pincer complexes active for alkyl-alkyl coupling: ß-H elimination is kinetically accessible but thermodynamically uphill

Rosario Scopelliti, Anne-Clémence Corminboeuf, Oleg Vechorkin, Xile Hu, Jan Breitenfeld

Isomerization and olefin exchange experiments show that β-H elimination is kinetically viable but thermodynamically unfavorable in [(MeNN2)Ni-alkyl] complexes. The intermediacy of Ni-hydride species was corroborated by a trapping experiment. The alkyl comp ...

American Chemical Society2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Anne-Clémence Corminboeuf, Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

How Strained are Carbomeric-Cycloalkanes?

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Matthew Wodrich

The ring strain energies of carbomeric-cycloalkanes (molecules with one or more acetylene spacer units placed into carbon single bonds) are assessed using a series of isodesmic, homodesmotic, and hyperhomodesmotic chemical equations. Isodesmic bond separat ...

American Chemical Society2010

Oxygen reduction catalyzed by a fluorinated tetraphenylporphyrin free base at liquid/liquid interfaces

Hubert Girault, Zdenek Samec, Bin Su, Anne-Clémence Corminboeuf, Manuel Alejandro Méndez Agudelo, Imren Hatay

The diprotonated form of a fluorinated free base porphyrin, namely 5-(p-aminophenyl)-10,15,20-tris(pentafluorophenyl)porphyrin (H(2)FAP), can catalyze the reduction of oxygen by a weak electron donor, namely ferrocene (Fc). At a water/1,2-dichloroethane in ...

American Chemical Society2010

Oxygen and proton reduction by decamethylferrocene in non-aqueous acidic media

Hubert Girault, Zdenek Samec, Bin Su, Anne-Clémence Corminboeuf, Manuel Alejandro Méndez Agudelo, Imren Hatay, Peiyu Ge

Experimental studies and density functional theory (DFT) computations suggest that oxygen and proton reduction by decamethylferrocene (DMFc) in 1,2-dichloroethane involves protonated DMFc, DMFcH+, as an active intermediate species, producing hydrogen perox ...

Royal Society of Chemistry2010

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

Alumni Profiles

Anne-Clémence Corminboeuf

Former PhD students, post-docs and junior researchers of the Section de chimie et biochimie now holding positions at different universities and private companies remember the time they spent in Geneva and give an account of how this has set off and influen ...

2009

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

Anne-Clémence Corminboeuf, Matthew Wodrich

2009

Direct Assessment of Electron Delocalization on NMR Chemical Shifts

Anne-Clémence Corminboeuf, Daniel Filipe Dos Santos Alves Jana

Wiley-VCH Verlag GmbH2009

Reaction Enthalpies Using the Neural-Network-Based X1 Approach: The Important Choice of Input Descriptors

Anne-Clémence Corminboeuf, Matthew Wodrich

Artificial neural networks represent a simple but efficient way to model and correct known errors existing between commonly used density functional computations and experimental data. The recently proposed X1 approach combines B3LYP energies with a neural- ...

2009

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

Anne-Clémence Corminboeuf

2009

Structure determination of slowly exchanging conformers in solution using high-resolution NMR, computational modeling and DFT-GIAO chemical shielding: application to an erythronolide A derivative

Anne-Clémence Corminboeuf

2009

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes

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

Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...

2008

H2O2 generation by decamethylferrocene at a liquid | liquid interface

Hubert Girault, Michel Prudent, Zdenek Samec, Bin Su, Mohamad Hojeij, Raheleh Partovi Nia, Anne-Clémence Corminboeuf

Hydrogen peroxide generation at a liquid|liquid interface occurs with a yield of 20 % with respect to the concentration of reducing agent (decamethylferrocene). The liquid|liquid interface supplies electrons from the reducing agent and protons from the aqu ...

Wiley-VCH Verlag GmbH2008

What governs nitrogen configuration in substituted aminophosphines?

Pierre-Yves Morgantini, Anne-Clémence Corminboeuf, Matthew Wodrich

The trigonal planar geometry of the nitrogen atom in commonly used phosphoramidite ligands is not in line with the traditional valence shell electron pair repulsion (VSEPR) model. In this work, the effects governing nitrogen configuration in several substi ...

2008

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

Anne-Clémence Corminboeuf, Matthew Wodrich

2008

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