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Anne-Clémence Corminboeuf

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Related publications (201)

Page 6 of 11

Can five-membered Te2N2S rings be considered aromatic

Anne-Clémence Corminboeuf

2007

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Anne-Clémence Corminboeuf, Alberto Fabrizio, Riccardo Petraglia

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

AMER CHEMICAL SOC2020

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

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

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

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

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

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

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

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Rubén Laplaza Solanas, Sergio Vela Llausi, Simone Gallarati, Puck Elisabeth van Gerwen

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

Pushing the Limits of the Donor-Acceptor Copolymer Strategy for Intramolecular Singlet Fission

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Donor-acceptor (D-A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. ...

AMER CHEMICAL SOC2021

Nickel pincer model of the active site of lactate racemase involves ligand participation in hydride transfer

Rosario Scopelliti, Xile Hu, Anne-Clémence Corminboeuf, Matthew Wodrich, Tao Xu

Pincer complexes are widely applied in homogeneous catalysis. However, only very recently has the first pincer complex been discovered in the active site of a metalloenzyme, namely, lactate racemase. Here, we report a synthetic model of the active site of ...

Natl Acad Sciences2017

Singlet-Triplet Inversions in Through-Bond Charge-Transfer States

Marc Hamilton Folkmann Garner, Anne-Clémence Corminboeuf, Jacob Terence Blaskovits

Molecules where the lowest excited singlet state is lower in energy than the lowest triplet are highly promising for a number of organic materials applications as efficiency limitations stemming from spin statistics are overcome. All molecules known to pos ...

2024

Correlation between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Helical frontier molecular orbitals (MOs) appear in disubstituted allenes and even-n cumulenes. Chiral molecules are optically active, but while these molecules are single-handed chiral, p-orbitals of both helicities are present. Here we computationally ex ...

AMER CHEMICAL SOC2020

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

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

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

Theory And Practice Of Uncommon Molecular Electronic Configurations

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Wiley-Blackwell2015

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

Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Maria Fumanal Quintana, Jacob Terence Blaskovits, Yuri Cho

Singlet fission (SF) is a promising multiexciton-generating process. Its demanding energy splitting criterion - that the S-1 energy must be at least twice that of T-1 - has limited the range of materials capable of SF. We propose heteroatom oxidation as a ...

Royal Society of Chemistry2022

Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement

Qian Wang, Jieping Zhu, Anne-Clémence Corminboeuf, Simone Gallarati, Hua Wu, Guoqiang Yang

Directly editing an all-carbon quaternary carbon itself of nonstrained acyclic molecules remains underexploited despite the recent advances in the fields of both C–H and C–C bond activation. Herein, we report a palladium-catalyzed migrative carbofluorinati ...

ACS2022

Branched Alkanes Have Contrasting Stabilities

Anne-Clémence Corminboeuf, Matthew Wodrich, Jérôme Florian Gonthier

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

Electron density learning of non-covalent systems

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Andrea Grisafi

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

2019

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

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

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

Amer Chemical Soc2024

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