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List of works by Clémence Corminboeuf

1,1′-Bi(trishomobarrelenyl) - Synthesis and Chiroptic Properties

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction

A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms

scientific article published on 27 June 2013

A Generalized Picture of C–C Cross-Coupling

A System-Dependent Density-Based Dispersion Correction

scientific article published on 11 June 2010

A Transferable Machine-Learning Model of the Electron Density

scientific article published on 18 September 2018

A density dependent dispersion correction

scientific article published on 01 January 2011

A generalized-gradient approximation exchange hole model for dispersion coefficients

scientific article published on 01 January 2011

A multistep single-crystal-to-single-crystal bromodiacetylene dimerization

scientific article

A ratiometric fluorescence sensor for caffeine

scientific article published on 09 August 2012

A β-Carbon elimination strategy for convenient in situ access to cyclopentadienyl metal complexes.

scientific article published on 24 August 2017

Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots

scholarly article by Matthew D. Wodrich et al published 1 September 2016 in Chemical Science

Accurate thermochemistry of hydrocarbon radicals via an extended generalized bond separation reaction scheme.

scientific article published on 20 March 2012

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

scientific article published on 10 May 2019

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

scientific article

Alumni Profiles

scientific article published on 01 December 2009

An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction

scientific article published on 26 February 2019

Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

article

Analyzing Fluxional Molecules Using DORI

scientific article published on 23 March 2018

Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity with High Symmetry

scientific article published on 01 January 2004

Are antiaromatic rings stacked face-to-face aromatic?

scientific article published on 20 July 2007

Aromaticity of tri- and tetranuclear metal-carbonyl clusters based on magnetic criteria

scientific article published on 01 January 2007

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

scientific article published on 22 April 2020

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

article published in 2019

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

scientific article published on 31 July 2015

Biphasic water splitting by osmocene

scientific article

Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL.

scientific article published on 29 July 2013

Branched Alkanes Have Contrasting Stabilities

scientific article published on 01 July 2010

Can an eight π-electron bare ring be planar?

scientific article published on 09 September 2011

Can five-membered Te2N2S rings be considered aromatic?

Charge transport in highly ordered organic nanofibrils: lessons from modelling

Charting a course for chemistry

scientific article published on 01 April 2019

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

scientific article published on 01 September 2015

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

scientific article published on 18 October 2011

Computational design of molecular properties: spotlight on accuracy and tuning

scientific article published on 01 January 2011

Conceptual Framework of Organic Electronics

scientific article published on 01 April 2019

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

scientific article published on 30 September 2020

Corrigendum: Ligand-Controlled Regio-divergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis - Experimental and Computational Studies of Different Cyclopentadienyls

scientific article published on 02 June 2020

Cover Feature: On the Generality of Molecular Volcano Plots (ChemCatChem 7/2018)

Crystallization and OFET Performance of a Hydrogen-Bonded Quaterthiophene

scientific article published on 30 April 2020

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

scientific article published on 18 March 2019

Data Mining the C−C Cross‐Coupling Genome

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Direct assessment of electron delocalization using NMR chemical shifts

scientific article published on 01 January 2009

Direct evaluation of the hyperconjugative interactions in 1,1,1-trihaloethane (CH3CX3, X = F, Cl, and Br).

scientific article published on 30 September 2013

Direct observation of aggregation-induced emission mechanism

scientific article published on 22 May 2020

Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers

scientific article published on 04 November 2020

Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods

scientific article published on 10 May 2011

Do All-Metal Antiaromatic Clusters Exist?

scientific article published in 2003

Doped but Stable: Spirobisacridine Hole Transporting Materials for Hysteresis-Free and Stable Perovskite Solar Cells

scientific article published on 13 January 2020

Double aromaticity in monocyclic carbon, boron, and borocarbon rings based on magnetic criteria.

scientific article published in January 2007

Downfield proton chemical shifts are not reliable aromaticity indicators

scientific article published on 01 April 2005

Dual-Facet Mechanism in Copper Nanocubes for Electrochemical CO2 Reduction into Ethylene

scientific article published on 17 July 2019

Editorial

Editorial

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

scientific article published on 29 February 2008

Efficiency of random search procedures along the silicon cluster series: Sin (n = 5–10, 15, and 20) ⬇️

scientific article published on April 4, 2011

Electron density learning of non-covalent systems

scientific article published on 09 September 2019

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

scientific article published on 17 October 2008

Enhancing the power conversion efficiency of dye-sensitized solar cells via molecular plasmon-like excitations

scientific article published on 25 January 2017

Evidence for d Orbital Aromaticity in Square Planar Coinage Metal Clusters

scientific article published on 01 April 2005

Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems

scientific article published on 01 June 2015

Exploiting Dispersion-Driven Aggregators as a Route to New One-Dimensional Organic Nanowires

scientific article published on 27 October 2015

Exploring chemical space in the search for improved azoheteroarene-based photoswitches

scientific article published on 12 September 2019

Exploring the Chemical Space in Search for Improved Azoheteroarene-Based Photoswitches

Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics.

scientific article published on 16 October 2012

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

scientific article published on 08 December 2020

FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

scientific article published on 21 May 2020

Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers

scientific article published on 21 July 2018

Fluorescence sensing of caffeine in water with polysulfonated pyrenes

scientific article published on 26 August 2011

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

scientific article published on 20 May 2010

Four-electron oxygen reduction by tetrathiafulvalene

scientific article

Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature

scientific article

Guidelines and diagnostics for charge carrier tuning in thiophene-based wires

scientific article published on 21 August 2017

H2O2 Generation by Decamethylferrocene at a Liquid|Liquid Interface

scientific article published on 01 January 2008

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

scientific article published on 07 April 2020

Heterolytic N-Cα bond cleavage in electron capture and transfer dissociation of peptide cations.

scientific article published on 27 August 2012

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole-Transport Properties

scientific article published on 13 April 2017

Hierarchically structured microfibers of "single stack" perylene bisimide and quaterthiophene nanowires

scientific article

Highly Substituted Δ3 -1,2,3-Triazolines: Solid-State Emitters with Electrofluorochromic Behavior

scientific article published on 26 April 2019

How Accurate Are DFT Treatments of Organic Energies?

article

How are small endohedral silicon clusters stabilized?

scientific article published on 12 September 2012

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

scientific article published on 10 January 2018

How do electron localization functions describe π-electron delocalization?

scientific article published on 9 June 2011

How does tetraphenylethylene relax from its excited states?

scientific article published on 01 April 2016

How important is self-consistency for the dDsC density dependent dispersion correction?

scientific article

How strained are carbomeric-cycloalkanes?

scientific article published in June 2010

Identifying clusters as low‐lying mimina—efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels ⬇️

scientific article published on December 8, 2011

Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors

scientific article published on 5 December 2016

Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters

scientific article published on 01 February 2007

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

Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components

Infrared Spectroscopy as a Probe of Electronic Energy Transfer

scientific article published on 01 June 2018

Innentitelbild: Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts (Angew. Chem. 32/2022)

scientific article published in 2022

Inside Cover: Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts (Angew. Chem. Int. Ed. 32/2022)

scientific article published in 2022

Insights into Non-Covalent Interactions with a Machine-Learned Electron Density

Insights into Reaction Intermediates to Predict Synthetic Pathways for Shape-Controlled Metal Nanocrystals

scientific article published on 07 October 2019

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction.

scientific article published in December 2015

Is C60 buckminsterfullerene aromatic?

article

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

scientific article published on 01 April 2020

Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation

scientific article published on 01 November 2020

Ligand-controlled regiodivergent pathways of rhodium(III)-catalyzed dihydroisoquinolone synthesis: experimental and computational studies of different cyclopentadienyl ligands.

scientific article published on 3 October 2014

Linear scaling relationships and volcano plots in homogeneous catalysis - revisiting the Suzuki reaction

scientific article published on 2 September 2015

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

scientific article published on 18 February 2022

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

scientific article published on 01 February 2015

Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods

scientific article published on 04 May 2016

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

scholarly article by Benjamin Meyer et al published 21 September 2018 in Chemical Science

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

scientific article published on 01 April 2020

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

scientific article published on 01 May 2019

Mechanistic Study on the Photogeneration of Hydrogen by Decamethylruthenocene

scientific article published on 19 September 2019

Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes

scientific article published on 21 March 2014

Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers

scientific article published on 16 August 2020

Multiarm and Substituent Effects on Charge Transport of Organic Hole Transport Materials

scientific article published in March 2019

Myriad Planar Hexacoordinate Carbon Molecules Inviting Synthesis

scientific article published on 01 February 2007

Neutral Aminyl Radicals Derived from Azoimidazolium Dyes

scientific article published on 14 November 2016

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

scientific article published on 23 January 2017

Noncovalent Molecular Electronics

scientific article published on 17 April 2018

Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion

scientific article published on 01 October 2005

Octahedral and tetrahedral coinage metal clusters: is three-dimensional d-orbital aromaticity viable?

scientific article published in January 2006

On the Generality of Molecular Volcano Plots

On the viability of heterolytic peptide N-C(α) bond cleavage in electron capture and transfer dissociation mass spectrometry

scientific article published on 6 March 2014

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

scientific article published on 23 July 2019

Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective

scientific article published on 25 August 2020

Optical gap and fundamental gap of oligoynes and carbyne

scientific article published on 23 September 2020

Overcoming systematic DFT errors for hydrocarbon reaction energies

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

scientific article published on 18 March 2010

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

scientific article published on October 2010

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

scientific article published in March 2017

Phosphoramidite ligands in iridium-catalyzed allylic substitution

scientific article published on 01 April 2006

Photochemistry of 1- and 2-Naphthols and Their Water Clusters: The Role of 1 ππ*(La ) Mediated Hydrogen Transfer to Carbon Atoms.

scientific article published on 30 March 2017

Photochromic Torsional Switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension

scientific article published on 16 August 2016

Photoproduction of Hydrogen by Decamethylruthenocene Combined with Electrochemical Recycling

scientific article published on 26 January 2017

Photoproduction of Hydrogen by Decamethylruthenocene Combined with Electrochemical Recycling

article published in 2017

Ping-pong protons: how hydrogen-bonding networks facilitate heterolytic bond cleavage in peptide radical cations.

scientific article published on 5 March 2014

Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals

scientific article published on 01 October 2006

Probing Substrate Scope with Molecular Volcanoes

scientific article published on 25 September 2020

Proton Magnetic Shielding Tensors in Benzene—From the Individual Molecule to the Crystal

scholarly article by Thomas Heine et al published 6 November 2006 in Angewandte Chemie International Edition

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds.

scientific article

Quantification and analysis of intramolecular interactions

scientific article published on 01 January 2014

Quantification of "fuzzy" chemical concepts: a computational perspective

scientific article published on June 2012

Quantifying intra- and intermolecular phenomena: challenging yet exciting territory for quantum chemistry

scientific article published on 01 January 2014

Quantum Chemistry Meets Machine Learning

scientific article published on 01 December 2019

Rationalizing fluorescence quenching in meso-BODIPY dyes

scientific article published on 01 December 2016

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

scientific article published on 01 April 2009

Read between the Molecules: Computational Insights into Organic Semiconductors

article

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

Restriction Enzyme Analysis of Double-Stranded DNA on Pristine Single-Walled Carbon Nanotubes

scientific article published on 16 October 2018

Role of π-acceptor effects in controlling the lability of novel monofunctional Pt(II) and Pd(II) complexes: crystal structure of [Pt(tripyridinedimethane)Cl]Cl

scientific article published on 20 January 2012

SPA<sup>H</sup>M: the spectrum of approximated Hamiltonian matrices representations

scientific article published in 2022

Salt-induced thermochromism of a conjugated polyelectrolyte.

scientific article published on 23 October 2017

Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH3SO3H and H2O2 in phenol

scientific article published on 22 June 2020

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap.

scientific article published on 30 June 2014

Steric "attraction": not by dispersion alone

scientific article published in 2018

Structural trends in transition metal cation-acetylene complexes revealed through the C-H stretching fundamentals

scientific article published in February 2005

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.

scientific article published in November 2009

Structure-Property Relationships in Bithiophenes with Hydrogen-Bonded Substituents

scientific article published on 07 September 2020

Structure-correlation principles connecting ground state properties and reaction barrier heights for the Cope rearrangement of semibullvalenes.

scientific article published on 13 February 2012

Synthesis of aminyl biradicals by base-induced Csp3-Csp3 coupling of cationic azo dyes

scientific article published on 09 May 2019

Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

scientific article published on 01 August 2006

The Change of Aromaticity along a Diels−Alder Reaction Path

scientific article published on 01 April 2003

The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization

The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes

scientific article published on 21 July 2020

The influence of external electric fields on charge reorganization energy in organic semiconductors

scientific article published on 01 February 2019

The norbornene mystery revealed

scientific article published on 24 June 2010

The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory

scientific article published on 19 April 2005

The role of bridging ligands in dinitrogen reduction and functionalization by uranium multimetallic complexes

scientific article published on 12 November 2018

Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

article

Theory and practice of uncommon molecular electronic configurations

scientific article

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

scientific article published on 08 February 2019

Toward functional type III [Fe]-hydrogenase biomimics for H2 activation: insights from computation

scientific article published on 3 February 2015

Transferable Machine-Learning Model of the Electron Density

scholarly article by Andrea Grisafi et al published 23 January 2019 in ACS Central Science

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

scientific article published on 29 September 2020

Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands ⬇️

scientific article published on 13 August 2019

Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein

scientific article published on 01 April 2006

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

scientific article published on 01 November 2009

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

Visualizing and Quantifying Interactions in the Excited State

scientific article published on 07 November 2016

What governs nitrogen configuration in substituted aminophosphines?

Which NICS aromaticity index for planar pi rings is best?

scientific article published on 01 March 2006

Why Are (NN2)Ni Pincer Complexes Active for Alkyl−Alkyl Coupling: β-H Elimination Is Kinetically Accessible but Thermodynamically Uphill

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

scientific article published on 6 April 2012

[CpRu((R)-Binop-F)(H2O)][SbF6], a new fluxional chiral Lewis acid catalyst: synthesis, dynamic nmr, asymmetric catalysis, and theoretical studies

scientific article

π-Depletion as a criterion to predict π-stacking ability

scientific article published on 08 August 2012

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