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Anne-Clémence Corminboeuf

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Related publications (201)

Page 10 of 11

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

Editorial

Paul Joseph Dyson, Anne-Clémence Corminboeuf

Swiss Chemical Soc2016

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

Anne-Clémence Corminboeuf, Matthew Wodrich

2008

Learning (from/about) the ground-state electron density

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

AMER CHEMICAL SOC2019

(Un)supervised learning for the screening and classification of homogeneous catalysts

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

AMER CHEMICAL SOC2019

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, Anne-Clémence Corminboeuf, Sébastien Rochat

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

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

Anne-Clémence Corminboeuf, Matthew Wodrich, Jérôme Florian Gonthier

American Chemical Society2012

How does Tetraphenylethylene Relax from its Excited States?

Anne-Clémence Corminboeuf, Antonio Prlj

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-induced emission. Despite many studies on the optical properties of TPE and its derivatives, the origin of the non-emissive behavior in the gas phase or in dilute solutions ...

Royal Society of Chemistry2016

Genetic Optimization of Homogeneous Catalysts

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Simone Gallarati

We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of targeted properties. The flexibility and generality of this tool are validated and d ...

2022

Optical gap and fundamental gap of oligoynes and carbyne

Anne-Clémence Corminboeuf, Holger Frauenrath, Jan Cornelius Brauer, Stephen Schrettl, Laurent Alexis Clément Vannay, Eric Albert Georges Bremond

The optoelectronic properties of various carbon allotropes and nanomaterials have been well established, while the purely sp-hybridized carbyne remains synthetically inaccessible. Its properties have therefore frequently been extrapolated from those of def ...

Nature Research2020

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

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

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

Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C-H Functionalizations

Rosario Scopelliti, Anne-Clémence Corminboeuf, Nicolai Cramer, Farzaneh Fadaei Tirani, Matthew Wodrich, Rubén Laplaza Solanas, Aragorn Nathan Laverny

Chiral cyclopentadienyl (CpX) metal complexes are frequently used in asymmetric catalysis by virtue of their high reactivity and selectivity. Planar-chiral-only rhodium and iridium cyclopentadienyl complexes are particularly promising due to unrestricted c ...

2024

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

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

Singlet fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process; however, its dependence on crystal packing makes molecular design diffi ...

AMER CHEMICAL SOC2020

Identifying highly active and regioselective homogeneous catalysts from molecular volcano plots

Anne-Clémence Corminboeuf, Matthew Wodrich

AMER CHEMICAL SOC2018

Optimizing the Thermodynamics and Kinetics of the Triplet-Pair Dissociation in Donor–Acceptor Copolymers for Intramolecular Singlet Fission

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF) materials, in particular, have attracted growing interest as they can be easily imp ...

2022

Improving the Thermodynamic Profiles of Potential Suzuki-Miyaura Cross-Coupling Catalysts by Altering the Electrophilic Coupling Component

Anne-Clémence Corminboeuf, Matthew Wodrich

As a heavily used technique for forming new C-C bonds, developing new catalysts and reaction conditions for Suzuki-Miyaura cross-coupling reactions is desirable. Here, using volcano plots, the influence of the electrophilic coupling component in catalytic ...

Wiley-VCH Verlag2018

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

How does alkyl chain length modify the properties of triphenylamine-based hole transport materials?

Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin

Royal Society of Chemistry2018

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

Anne-Clémence Corminboeuf, Matthew Wodrich

2009