Home

Person

Anne-Clémence Corminboeuf

About
Privacy
Disclaimer

Graph Chatbot

Related publications (201)

Toward Functional Type III [Fe]-Hydrogenase Biomimics for H2 Activation: Insights from Computation

Anne-Clémence Corminboeuf, Matthew Wodrich, Xile Hu, Kevin Alexander Murray

The chemistry of [Fe]-hydrogenase has attracted significant interest due to its ability to activate molecular hydrogen. The intriguing properties of this enzyme have prompted the synthesis of numerous small molecule mimics aimed at activating H2. Despite c ...

Wiley-V C H Verlag Gmbh2015

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf

We develop a simple methodology for the computation of symmetry-adapted perturbation theory (SAPT) interaction energy contributions for intramolecular noncovalent interactions. In this approach, the local occupied orbitals of the total Hartree-Fock (HF) wa ...

American Institute of Physics2015

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

Anne-Clémence Corminboeuf, Matthew Wodrich, Michael Markus Busch

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 ...

2015

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

Anne-Clémence Corminboeuf, Piotr De Silva

The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and mole ...

American Institute of Physics2015

A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

Anne-Clémence Corminboeuf, Piotr De Silva

We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)] ...

American Institute of Physics2015

A fast charge-dependent atom-pairwise dispersion correction for DFTB3

Anne-Clémence Corminboeuf, Riccardo Petraglia

Organic electronic materials remarkably illustrate the importance of the "weak" dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC tha ...

Wiley-Blackwell2015

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

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

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf

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

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Eric Albert Georges Bremond, Antonio Prlj, Hongguang Liu

We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property m ...

Amer Chemical Soc2014

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

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

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

On the Viability of Heterolytic Peptide N-Calpha Bond Cleavage in Electron Capture and Transfer Dissociation Mass Spectrometry

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

While frequently employed as an experimental technique, the mechanistic picture surrounding the gas-phase dissociation of peptides carrying multiple positive charges during electron capture and electron transfer dissociation tandem mass spectrometry remain ...

Amer Chemical Soc2014

Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands

Baihua Ye, Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Matthew Wodrich, Nicolai Cramer

Rh-III-catalyzed directed C-H functionalizations of arylhydroxamates have become a valuable synthetic tool. To date, the regioselectivity of the insertion of the unsaturated acceptor into the common cyclometalated intermediate was dependent solely on intri ...

Wiley-V C H Verlag Gmbh2014

Direct Evaluation of the Hyperconjugative Interactions in 1,1,1-Trihaloethane (CH3CX3, X = F, Cl, and Br)

Anne-Clémence Corminboeuf, Zhenhua Chen

Following the computational strategy proposed by Mulliken in 1939 (J. Chem. Phys. 1939, 7 (5), 339-352), when the concept of hyperconjugation was coined, we evaluated the hyperconjugative stabilization energy in 1,1,1-trihaloethane using the block-localize ...

Amer Chemical Soc2014

Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

Anne-Clémence Corminboeuf

Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...

Amer Chemical Soc2014

Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature

Guillaume Pasche, Yannik Fontana, Anne-Clémence Corminboeuf, Anna Fontcuberta i Morral, Holger Frauenrath, Emad Oveisi, Stephen Schrettl, Javier Reguera Gomez, Riccardo Petraglia

Carbon nanostructures that feature two-dimensional extended nanosheets are important components for technological applications such as high-performance composites, lithium-ion storage, photovoltaics and nanoelectronics. Chemical functionalization would ren ...

Nature Publishing Group2014

Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

Anne-Clémence Corminboeuf, Piotr De Silva

We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...

Amer Chemical Soc2014

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Anne-Clémence Corminboeuf, Eric Albert Georges Bremond, Nikolay Golubev

The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...

American Institute of Physics2014

Editorial

Anne-Clémence Corminboeuf

Swiss Chemical Soc2014

A Multi-Step Single-Crystal-to-Single-Crystal Bromodiacetylene Dimerization

Andrzej Sienkiewicz, Rosario Scopelliti, Anne-Clémence Corminboeuf, Holger Frauenrath, Stephen Schrettl, Roman Niklaus Marty, Tobias Hoheisel

Packing constraints and precise placement of functional groups are the reason that organic molecules in the crystalline state often display unusual physical or chemical properties not observed in solution. Here we report a single-crystal-to-single-crystal ...

Nature Publishing Group2013

A Caveat on SCC-DFTB and Non-covalent Interactions Involving Sulfur Atoms

Anne-Clémence Corminboeuf, Riccardo Petraglia

Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...

Amer Chemical Soc2013

Page 8 of 11