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Anne-Clémence Corminboeuf

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Related publications (201)

Page 7 of 11

Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry

Anne-Clémence Corminboeuf

van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...

Swiss Chemical Soc2014

A ratiometric fluorescence sensor for caffeine

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

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

Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Sergio Vela Llausi, Jacob Terence Blaskovits

The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...

Wiley-V C H Verlag Gmbh2023

Biphasic water splitting by osmocene

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

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

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

Anne-Clémence Corminboeuf, Matthew Wodrich, Benjamin André René Meyer, Manuel Cordova, Boodsarin Sawatlon

The increasing urgency to make chemical processes more environmentally friendly while continuing to derive the chemicals required for modern society from renewable resources requires the development of a forthcoming generation of synthetic processes and th ...

AMER CHEMICAL SOC2020

Ping-Pong Protons: How Hydrogen Bonding Networks Facilitate Heterolytic Bond Cleavages in Peptide Radical Cations

Anne-Clémence Corminboeuf, Yury Tsybin, Matthew Wodrich, Konstantin Zhurov

Electron capture and electron transfer dissociation (ECD/ETD) tandem mass spectrometry (MS/MS) are commonly employed techniques for biomolecular analysis. The ECD/ETD process predominately cleaves N-C-alpha peptide backbone bonds, leading to primary sequen ...

Amer Chemical Soc2014

The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations

Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas

The computation of reaction selectivity represents an appealing complementary route to experimental studies and a powerful means to refine catalyst design strategies. Accurately establishing the selectivity of reactions facilitated by molecular catalysts, ...

ROYAL SOC CHEMISTRY2022

Quantification of "Fuzzy" Chemical Concepts: A Computational Perspective

Anne-Clémence Corminboeuf, Matthew Wodrich, Jérôme Florian Gonthier

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

Donor-Acceptor-Donor "Hot Exciton" Triads for High Reverse Intersystem Crossing in OLEDs

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Maria Fumanal Quintana

Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high reversed intersystem crossing (hRISC) between a high-lying triplet (T-n, n >= 2) and a radiative singlet (S-m). In recent ...

WILEY-V C H VERLAG GMBH2022

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Anne-Clémence Corminboeuf, Alberto Fabrizio

Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic hydrocarbons (PAHs, or namely nanographenes), necessitating a rational and atomical ...

AMER CHEMICAL SOC2019

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

Four-electron oxygen reduction by Tetrathiafulvalene

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

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

How Do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?

Anne-Clémence Corminboeuf, Alberto Fabrizio

In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...

2018

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States

Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas

The prediction of reaction selectivity is a challenging task for computational chemistry, not only because many molecules adopt multiple conformations but also due to the exponential relationship between effective activation energies and rate constants. To ...

2024

Unraveling Metal/Pincer Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formate

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

The hydrogenation of carbon dioxide to formate is an intriguing reaction from both an environmental and an energy perspective, primarily due to the prospective uses of the product as a platform chemical in numerous applications such as an organic hydrogen ...

AMER CHEMICAL SOC2018

Automated prediction of ground state spin for transition metal complexes

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Yuri Cho

Exploiting crystallographic data repositories for large-scale quantum chemical computations requires the rapid and accurate extraction of the molecular structure, charge and spin from the crystallographic information file. Here, we develop a general approa ...

2024

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

SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Romain Martin J Graux

Volcano plots, stemming from the Sabatier principle, visualize descriptor-performance relationships, allowing rational catalyst design. Manually drawn volcanoes originating from experimental studies are potentially prone to human bias as no guidelines or m ...

2025

Salt-induced thermochromism of a conjugated polyelectrolyte

Anne-Clémence Corminboeuf, Natalie Renuka Banerji, Laurent Alexis Clément Vannay, Yauhen Sheima

We report here the photophysical properties of a water-soluble conjugated polythiophene with cationic side-chains. When dissolved in aqueous buffer solution (PBS, phosphate buffered saline), there is ordering of the polymer chains due to the presence of th ...

Royal Soc Chemistry2017

Exploration of zeroth-order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory

Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...

Amer Inst Physics2014