C. Corminboeuf

发表

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

M. Tuckerman, Yingkai Zhang, Po Hu, 2006, Journal of the American Chemical Society.

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

Clémence Corminboeuf, Michele Ceriotti, Kevin Rossi, 2020, Journal of chemical theory and computation.

Data Mining the C−C Cross‐Coupling Genome

C. Corminboeuf, Boodsarin Sawatlon, M. Wodrich, 2019, ChemCatChem.

Transferable Machine-Learning Model of the Electron Density

Alberto Fabrizio, Andrea Grisafi, Michele Ceriotti, 2018, ACS central science.

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

Riccardo Petraglia, Clemence Corminboeuf, C. Corminboeuf, 2013, Journal of chemical theory and computation.

Branched alkanes have contrasting stabilities.

Matthew D. Wodrich, Jérôme F Gonthier, C. Corminboeuf, 2010, Organic letters.

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

C. Corminboeuf, P. de Silva, 2015, The Journal of chemical physics.

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

C. Corminboeuf, Benjamin Meyer, Alberto Fabrizio, 2020, The Journal of chemical physics.

Quantification of “Fuzzy” Chemical Concepts: A Computational Perspective

Jérôme F Gonthier, C. Corminboeuf, M. Wodrich, 2012 .

Direct assessment of electron delocalization using NMR chemical shifts.

P. Schleyer, Y. Mo, C. Corminboeuf, 2009, Angewandte Chemie.

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

Clemence Corminboeuf, Yirong Mo, Stephan N Steinmann, 2011, The journal of physical chemistry. A.

The norbornene mystery revealed.

Y. Mo, C. Corminboeuf, P. Vogel, 2011, Chemical communications.

Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals.

Clémence Corminboeuf, Matthew D. Wodrich, C. Corminboeuf, 2006, Organic letters.

Reaction enthalpies using the neural-network-based X1 approach: the important choice of input descriptors.

C. Corminboeuf, M. Wodrich, 2009, The journal of physical chemistry. A.

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

Clémence Corminboeuf, C. Corminboeuf, P. de Silva, 2014, Journal of chemical theory and computation.

Nucleus-independent chemical shifts (NICS) as an aromaticity criterion.

Clémence Corminboeuf, Paul von Ragué Schleyer, P. Schleyer, 2005, Chemical reviews.

Data-powered augmented volcano plots for homogeneous catalysis†

C. Corminboeuf, M. Wodrich, Benjamin Meyer, 2020, Chemical science.

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

Antonio Prlj, Clémence Corminboeuf, Éric Brémond, 2014, The journal of physical chemistry letters.

Analyzing Fluxional Molecules Using DORI.

M. Ceriotti, C. Corminboeuf, Benjamin Meyer, 2018, Journal of chemical theory and computation.

Scalar relativistic correction to nucleus-independent chemical shifts of coinage-metal compounds : How does the pseudopotential approximation perform?

C. Corminboeuf, 2006 .

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

Senja Barthel, B. Smit, C. Corminboeuf, 2019, The journal of physical chemistry letters.

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

C. Corminboeuf, M. Fumanal, 2022, Chemistry of materials : a publication of the American Chemical Society.

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

C. Corminboeuf, N. Basarić, Antonio Prlj, 2017, Chemistry.

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

C. Corminboeuf, D. Casanova, D. Jacquemin, 2016, Journal of chemical theory and computation.

On the Generality of Molecular Volcano Plots

Matthew D. Wodrich, C. Corminboeuf, Boodsarin Sawatlon, 2018 .

Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction

C. Corminboeuf, M. Wodrich, M. Busch, 2018, Helvetica Chimica Acta.

Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

C. Corminboeuf, T. Heine, J. Weber, 2003 .

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

Matthew D. Wodrich, P. Schleyer, C. Corminboeuf, 2007, Chemistry.

Which NICS aromaticity index for planar pi rings is best?

P. Schleyer, C. Corminboeuf, R. Puchta, 2006, Organic letters.

The change of aromaticity along a Diels-Alder reaction path.

C. Corminboeuf, T. Heine, J. Weber, 2003, Organic letters.

Read between the Molecules: Computational Insights into Organic Semiconductors

C. Corminboeuf, G. Gryn'ova, Kun-Han Lin, 2018, Journal of the American Chemical Society.

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

C. Corminboeuf, H. Zimmermann, T. Heine, 2005, Journal of magnetic resonance.

An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction

Hao Ming Chen, C. Corminboeuf, Fang Song, 2019, ACS central science.

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction

Hao Ming Chen, C. Corminboeuf, Fang Song, 2018 .

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

H. Girault, C. Corminboeuf, Manuel A. Méndez, 2010, Metallomics : integrated biometal science.

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

C. Corminboeuf, A. Sienkiewicz, R. Scopelliti, 2019, Chemical science.

Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

Jérôme F Gonthier, C. Corminboeuf, 2014 .

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

C. Corminboeuf, Kun-Han Lin, 2020, The journal of physical chemistry. A.

Electron density learning of non-covalent systems

M. Ceriotti, C. Corminboeuf, Andrea Grisafi, 2019, Chemical science.

Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings.

C. Pignedoli, C. Corminboeuf, K. Müllen, 2019, Journal of the American Chemical Society.

Salt-induced thermochromism of a conjugated polyelectrolyte.

M. Leclerc, C. Corminboeuf, N. Banerji, 2017, Physical chemistry chemical physics : PCCP.

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

C. Corminboeuf, S. Steinmann, G. Csonka, 2009, Journal of chemical theory and computation.

Insights into reaction intermediates to predict synthetic pathways for shape-controlled metal nanocrystals.

C. Corminboeuf, Shubhajit Das, R. Buonsanti, 2019, Journal of the American Chemical Society.

Steric “attraction”: not by dispersion alone

C. Corminboeuf, G. Gryn'ova, G. Gryn’ova, 2018, Beilstein journal of organic chemistry.

Phosphoramidite ligands in iridium-catalyzed allylic substitution.

A. Alexakis, C. Corminboeuf, Damien Polet, 2006, Chemistry.

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

P. Schleyer, R. King, C. Corminboeuf, 2006, Inorganic chemistry.

Fluorescence Quenching in BODIPY Dyes: the Role of Intramolecular Interactions and Charge Transfer

C. Corminboeuf, Antonio Prlj, Laurent A C Vannay, 2017 .

Donor–Acceptor–Donor “Hot Exciton” Triads for High Reverse Intersystem Crossing in OLEDs

C. Corminboeuf, Yanan Zhu, Hong Meng, 2022, Advanced Optical Materials.

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

C. Corminboeuf, J. T. Blaskovits, Kun-Han Lin, 2021, The Journal of Physical Chemistry C.

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

C. Corminboeuf, Hongguang Liu, Hu Shi, 2019, Chemical communications.

Helical electronic transitions of spiroconjugated molecules.

C. Corminboeuf, M. H. Garner, Marc H. Garner, 2021, Chemical communications.

The Photoisomerization Pathway(s) of Push–Pull Phenylazoheteroarenes**

C. Corminboeuf, S. Vela, 2020, Chemistry.

Doped but stable: spirobisacridine hole transporting materials for hysteresis-free and stable perovskite solar cells.

C. Corminboeuf, P. Schouwink, M. Nazeeruddin, 2019, Journal of the American Chemical Society.

Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers† †Electronic supplementary information (ESI) available: Experimental and computational data. CCDC 1052646 and 1838186. For ESI and crystallographic data in CIF or other electronic format see DOI: 1

C. Corminboeuf, G. Gryn'ova, J. Waser, 2018, Chemical science.

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor–Acceptor Copolymers

C. Corminboeuf, J. T. Blaskovits, M. Fumanal, 2020, Chemistry of Materials.

Designing Singlet Fission Candidates from Donor–Acceptor Copolymers

C. Corminboeuf, J. T. Blaskovits, M. Fumanal, 2020, Chemistry of Materials.

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

C. Corminboeuf, M. Fumanal, 2020, The journal of physical chemistry letters.

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

C. Corminboeuf, Andrea Grisafi, Benjamin Meyer, 2019 .

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction

Hao Ming Chen, C. Corminboeuf, Fang Song, 2018 .

Crystallization and OFET Performance of a Hydrogen-Bonded Quaterthiophene.

P. Bugnon, A. Magerl, C. Corminboeuf, 2020, Chemistry.

Infrared Spectroscopy as a Probe of Electronic Energy Transfer.

C. Corminboeuf, T. Rizzo, Antonio Prlj, 2018, The journal of physical chemistry letters.

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

Matthew D. Wodrich, C. Corminboeuf, Shubhajit Das, 2022, Nature Protocols.

SPAHM: the spectrum of approximated Hamiltonian matrices representations

C. Corminboeuf, Alberto Fabrizio, K. Briling, 2021, Digital discovery.

Catalytic Hydrocracking of Synthetic Polymers into Grid-Compatible Gas Streams

C. Corminboeuf, P. Dyson, Wei-Tse Lee, 2020, Cell Reports Physical Science.

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors.

C. Corminboeuf, Alberto Fabrizio, Riccardo Petraglia, 2019, Journal of chemical theory and computation.

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

Y. Mo, C. Corminboeuf, Zhenhua Chen, 2014, The journal of physical chemistry. A.

Evidence for d orbital aromaticity in square planar coinage metal clusters.

P. Schleyer, R. King, C. Corminboeuf, 2005, Journal of the American Chemical Society.

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

C. Corminboeuf, M. H. Garner, Marc H. Garner, 2020, Organic letters.

Physics-based representations for machine learning properties of chemical reactions

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2022, Mach. Learn. Sci. Technol..

Proton magnetic shielding tensors in benzene-from the individual molecule to the crystal.

C. Corminboeuf, T. Heine, U. Haeberlen, 2006, Angewandte Chemie.

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

E. Carreira, C. Corminboeuf, D. Jeannerat, 2009, Magnetic resonance in chemistry : MRC.

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

C. Corminboeuf, M. Wodrich, D. F. Jana, 2012, The Journal of organic chemistry.

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

C. Corminboeuf, K. Sivula, G. Gryn'ova, 2017, Chemistry.

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Th'eo Jaffrelot Inizan, C. Corminboeuf, V. Jurásková, 2022, The Journal of organic chemistry.

Myriad planar hexacoordinate carbon molecules inviting synthesis.

P. Schleyer, C. Corminboeuf, Keigo Ito, 2007, Journal of the American Chemical Society.

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

Matthew D. Wodrich, Jérôme F Gonthier, C. Corminboeuf, 2014, Chemistry.

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

O. A. von Lilienfeld, O. A. V. Lilienfeld, C. Corminboeuf, 2018, Chemical science.

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**

C. Corminboeuf, S. Vela, Raimon Fabregat, 2020, Chemistry.

Biphasic water splitting by osmocene

H. Girault, C. Corminboeuf, H. Vrubel, 2012, Proceedings of the National Academy of Sciences.

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

Pauline J Ollitrault, C. Corminboeuf, G. Gryn'ova, 2017, Physical chemistry chemical physics : PCCP.

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

C. Corminboeuf, Alberto Fabrizio, K. Severin, 2018, Nature Chemistry.

Fluorescence sensing of caffeine in water with polysulfonated pyrenes.

C. Corminboeuf, S. Steinmann, K. Severin, 2011, Chemical communications.

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

C. Saudan, G. Bernardinelli, C. Corminboeuf, 2004, Journal of the American Chemical Society.

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

C. Corminboeuf, P. de Silva, 2015, The Journal of chemical physics.

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

G. Seifert, P. Schleyer, C. Corminboeuf, 2004 .

Direct observation of aggregation-induced emission mechanism.

Jie Peng, C. Corminboeuf, Junrong Zheng, 2020, Angewandte Chemie.

Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors.

C. Corminboeuf, G. Gryn’ova, 2016, The journal of physical chemistry letters.

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

H. Girault, C. Corminboeuf, M. Ersoz, 2010, Chemical communications.

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

C. Corminboeuf, Alberto Fabrizio, Simone Gallarati, 2022, Chemical science.

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

C. Corminboeuf, Shubhajit Das, J. T. Blaskovits, 2022, Angewandte Chemie.

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

C. Corminboeuf, Jieping Zhu, Simone Gallarati, 2022, Journal of the American Chemical Society.

A β-Carbon elimination strategy for convenient in situ access to cyclopentadienyl metal complexes† †Electronic supplementary information (ESI) available: Experimental procedures and characterisation of all new compounds. See DOI: 10.1039/c7sc02986a Click here for additional data file.

C. Corminboeuf, M. Wodrich, N. Cramer, 2017, Chemical science.

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

C. Corminboeuf, A. Sienkiewicz, R. Scopelliti, 2021, Chemistry.

Why are (NN2)Ni pincer complexes active for alkyl-alkyl coupling: ß-H elimination is kinetically accessible but thermodynamically uphill

C. Corminboeuf, R. Scopelliti, Xile Hu, 2010 .

How do electron localization functions describe π-electron delocalization?

Y. Mo, C. Corminboeuf, S. Steinmann, 2011, Physical chemistry chemical physics : PCCP.

Four-electron oxygen reduction by tetrathiafulvalene.

Jérôme F Gonthier, H. Girault, C. Corminboeuf, 2011, Journal of the American Chemical Society.

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

Jérôme F Gonthier, C. Corminboeuf, M. Wodrich, 2020, Chemistry.

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

C. Corminboeuf, M. Wodrich, M. Busch, 2016, Chemical science.

Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes.

C. Corminboeuf, Jieping Zhu, Simone Gallarati, 2022, Journal of the American Chemical Society.

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

R. King, C. Corminboeuf, M. Wodrich, 2008, Dalton transactions.

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

P. Schleyer, R. King, C. Corminboeuf, 2007, Chemistry.

The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

F. Tran, C. Corminboeuf, J. Weber, 2006 .

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

C. Corminboeuf, M. Wodrich, M. Busch, 2018 .

A Generalized Picture of C-C Cross-Coupling

C. Corminboeuf, M. Wodrich, M. Busch, 2017 .

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

C. Corminboeuf, R. Scopelliti, M. Wodrich, 2017, Proceedings of the National Academy of Sciences.

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

Alberto Fabrizio, Benjamin Meyer, Raimon Fabregat, 2020, Journal of chemical theory and computation.

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

C. Corminboeuf, É. Brémond, S. Steinmann, 2014, The Journal of chemical physics.

Neutral Aminyl Radicals Derived from Azoimidazolium Dyes.

Matthew D. Wodrich, C. Corminboeuf, A. Sienkiewicz, 2016, Journal of the American Chemical Society.

Probing Substrate Scope with Molecular Volcanoes.

C. Corminboeuf, Boodsarin Sawatlon, M. Wodrich, 2020, Organic letters.

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2021, Chemical science.

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

C. Corminboeuf, R. Scopelliti, Alberto Fabrizio, 2019, Chemical science.

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

Tobias N. Hoheisel, C. Corminboeuf, A. Sienkiewicz, 2013, Nature chemistry.

Visualizing and Quantifying Interactions in the Excited State.

C. Corminboeuf, É. Brémond, P. de Silva, 2016, Chemistry.

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

Michele Ceriotti, Riccardo Petraglia, Adrien Nicolaï, 2015, J. Comput. Chem..

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

H. Girault, C. Corminboeuf, M. Ersoz, 2010, Journal of the American Chemical Society.

H2O2 generation by decamethylferrocene at a liquid|liquid interface.

H. Girault, C. Corminboeuf, M. Hojeij, 2008, Angewandte Chemie.

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

C. Corminboeuf, A. Sienkiewicz, R. Scopelliti, 2019, Chemistry.

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

P. Schleyer, R. King, C. Corminboeuf, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Are antiaromatic rings stacked face-to-face aromatic?

P. Schleyer, C. Corminboeuf, P. Warner, 2007, Organic letters.

Antiaromaticity in bare deltahedral silicon clusters satisfying Wade's and Hirsch's rules: an apparent correlation of antiaromaticity with high symmetry.

P. Schleyer, R. King, C. Corminboeuf, 2004, Journal of the American Chemical Society.

Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

C. Corminboeuf, H. Klok, Frédéric Célerse, 2022, Macromolecules.

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

Clémence Corminboeuf, C. Corminboeuf, M. Wodrich, 2015, Chemistry.

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

C. Corminboeuf, Jianfeng Huang, R. Buonsanti, 2019, The journal of physical chemistry letters.

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

C. Corminboeuf, D. Hollas, Kun-Han Lin, 2019, Physical chemistry chemical physics : PCCP.

How does tetraphenylethylene relax from its excited states?

C. Corminboeuf, Antonio Prlj, N. Došlić, 2016, Physical chemistry chemical physics : PCCP.

Theory and practice of uncommon molecular electronic configurations

C. Corminboeuf, M. Coote, G. Gryn’ova, 2015, Wiley interdisciplinary reviews. Computational molecular science.

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

P. Schleyer, C. Corminboeuf, M. Duncan, 2005, Journal of the American Chemical Society.

Optical gap and fundamental gap of oligoynes and carbyne

C. Corminboeuf, D. Guldi, É. Brémond, 2020, Nature Communications.

Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature.

C. Corminboeuf, A. Fontcuberta i Morral, Riccardo Petraglia, 2014, Nature chemistry.

Is C60 buckminsterfullerene aromatic?

Clémence Corminboeuf, Paul von Ragué Schleyer, Xin Lu, 2012, Physical chemistry chemical physics : PCCP.

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

C. Corminboeuf, 2014, Accounts of chemical research.

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction.

C. Corminboeuf, S. Steinmann, 2011, Journal of chemical theory and computation.

Direct Observation of Aggregation‐Induced Emission Mechanism

Jie Peng, C. Corminboeuf, Junrong Zheng, 2020 .

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

C. Corminboeuf, S. Wheeler, M. Wodrich, 2012, The journal of physical chemistry. A.

What governs nitrogen configuration in substituted aminophosphines

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2009 .

Mechanistic study of the photo-generation of hydrogen by decamethylruthenocene.

Micheál D. Scanlon, H. Girault, P. Peljo, 2019, Chemistry.

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

Clemence Corminboeuf, Stephan N Steinmann, C. Corminboeuf, 2012, Journal of chemical theory and computation.

How accurate are DFT treatments of organic energies?

Clémence Corminboeuf, Matthew D. Wodrich, P. Schreiner, 2007, Organic letters.

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.

C. Corminboeuf, I. Ivanović‐Burmazović, Ž. Bugarčić, 2012, Inorganic chemistry.

Synthesis and characterization of semiaromatic polyamides comprising benzofurobenzofuran repeating units

C. Corminboeuf, R. Scopelliti, Alberto Fabrizio, 2017 .

Machine intelligence for chemical reaction space

Alain C. Vaucher, P. Schwaller, T. Laino, 2022, WIREs Computational Molecular Science.

Rationalizing fluorescence quenching in meso-BODIPY dyes.

C. Corminboeuf, Alberto Fabrizio, Antonio Prlj, 2016, Physical chemistry chemical physics : PCCP.

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

C. Corminboeuf, Antonio Prlj, Jian-Hao Li, 2017, Chemical communications.

A fast charge‐Dependent atom‐pairwise dispersion correction for DFTB3

C. Corminboeuf, Riccardo Petraglia, S. Steinmann, 2015 .

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

C. Corminboeuf, Ewa Pastorczak, 2017, The Journal of chemical physics.

Impact of quantum-chemical metrics on the machine learning prediction of electron density.

C. Corminboeuf, Alberto Fabrizio, K. Briling, 2021, The Journal of chemical physics.

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

C. Corminboeuf, Alberto Fabrizio, K. Briling, 2020, The Journal of chemical physics.

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

Jérôme F Gonthier, C. Corminboeuf, Ewa Pastorczak, 2015, The Journal of chemical physics.

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

C. Corminboeuf, M. Nazeeruddin, Liang Yao, 2019, Chemistry of Materials.

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

C. Corminboeuf, Alberto Fabrizio, 2018, The journal of physical chemistry letters.

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

Matthew D. Wodrich, C. Corminboeuf, Boodsarin Sawatlon, 2019, ACS Catalysis.

How are small endohedral silicon clusters stabilized?

C. Corminboeuf, S. Steinmann, F. Avaltroni, 2012, Physical Chemistry, Chemical Physics - PCCP.

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2010 .

Photoproduction of Hydrogen by Decamethylruthenocene Combined with Electrochemical Recycling.

Micheál D. Scanlon, H. Girault, P. Peljo, 2017, Angewandte Chemie.

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

Adrien Nicolaï, C. Corminboeuf, Riccardo Petraglia, 2015, The journal of physical chemistry letters.

Quantification and analysis of intramolecular interactions.

Jérôme F Gonthier, C. Corminboeuf, 2014, Chimia.

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

C. Corminboeuf, M. Wodrich, Y. Tsybin, 2014, The journal of physical chemistry. B.

A ratiometric fluorescence sensor for caffeine.

C. Corminboeuf, S. Steinmann, K. Severin, 2012, Organic & biomolecular chemistry.

Learning the energy curvature versus particle number in approximate density functionals

C. Corminboeuf, Benjamin Meyer, Alberto Fabrizio, 2020, 2002.06929.

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

Matthew D. Wodrich, C. Corminboeuf, Boodsarin Sawatlon, 2018, Organometallics.

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

C. Corminboeuf, S. Vela, Constantin Krüger, 2019, Physical chemistry chemical physics : PCCP.

Charge transport in highly ordered organic nanofibrils: lessons from modelling

Adrien Nicolaï, C. Corminboeuf, D. Andrienko, 2017 .

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

Ardemis A. Boghossian, Alice J. Gillen, A. Boghossian, 2018, ACS applied materials & interfaces.

The Genesis of Molecular Volcano Plots.

Matthew D. Wodrich, C. Corminboeuf, Boodsarin Sawatlon, 2021, Accounts of chemical research.

Photochromic Torsional Switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension† †Electronic supplementary information (ESI) available: Synthetic procedures, NMR spectra, TDDFT calculations and excited states assignments. See DOI: 10.1039/c6sc03196j Click here for addi

C. Corminboeuf, Riccardo Petraglia, D. Fazzi, 2016, Chemical science.

A generalized-gradient approximation exchange hole model for dispersion coefficients.

C. Corminboeuf, S. Steinmann, 2011, The Journal of chemical physics.

Exploring the Limitation of Molecular Water Oxidation Catalysts

C. Corminboeuf, Alberto Fabrizio, S. Luber, 2018 .

Electron density learning of non-covalent systems

Alberto Fabrizio, Andrea Grisafi, Michele Ceriotti, 2019, Chemical science.

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

Antonio Prlj, Basile F. E. Curchod, Alberto Fabrizio, 2014, The journal of physical chemistry letters.

The magnetic shielding function of molecules and pi-electron delocalization.

G. Seifert, C. Corminboeuf, T. Heine, 2005, Chemical reviews.

Genetic Optimization of Homogeneous Catalysts

C. Corminboeuf, Simone Gallarati, Rubén Laplaza, 2022, Chemistry–Methods.

Do all-metal antiaromatic clusters exist?

P. Schleyer, C. Corminboeuf, Zhongfang Chen, 2003, Journal of the American Chemical Society.

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

G. Seifert, P. Schleyer, C. Corminboeuf, 2003 .

Bonding analysis of planar hypercoordinate atoms via the generalized BLW‐LOL

Clemence Corminboeuf, Gabriel Merino, Stephan N. Steinmann, 2013, J. Comput. Chem..

The Magnetic Shielding Function of Molecules and Pi‐Electron Delocalization

G. Seifert, C. Corminboeuf, T. Heine, 2006 .

Downfield proton chemical shifts are not reliable aromaticity indicators.

W. D. Allen, H. Schaefer, P. Schleyer, 2005, Organic letters.

Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon.

C. Corminboeuf, T. Heine, M. Méndez-Rojas, 2004, Journal of the American Chemical Society.

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

Clémence Corminboeuf, Paul von Ragué Schleyer, Chaitanya S. Wannere, 2006 .

A System-Dependent Density-Based Dispersion Correction.

Clemence Corminboeuf, Stephan N Steinmann, C. Corminboeuf, 2010, Journal of chemical theory and computation.

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

C. Corminboeuf, S. Steinmann, Cyril Piemontesi, 2012, Journal of chemical theory and computation.

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

B. Smit, I. Tavernelli, C. Corminboeuf, 2020, Physical chemistry chemical physics : PCCP.

Phosphoramidite Ligands in Iridium‐Catalyzed Allylic Substitution

A. Alexakis, C. Corminboeuf, Damien Polet, 2006 .

13C NMR patterns of C36H2x fullerene hydrides

P. Fowler, C. Corminboeuf, T. Heine, 2002 .

Metric learning for kernel ridge regression: assessment of molecular similarity

F. Eisenbrand, C. Corminboeuf, Raimon Fabregat, 2022, Mach. Learn. Sci. Technol..

A Rising Star: Truxene as a Promising Hole Transport Material in Perovskite Solar Cells

C. Corminboeuf, Kun-Han Lin, Antonio Prlj, 2017 .

Assessing the persistence of chalcogen bonds in solution with neural network potentials.

C. Corminboeuf, V. Jurásková, Frédéric Célerse, 2022, The Journal of chemical physics.

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

Jérôme F Gonthier, C. Corminboeuf, L. Roch, 2012, Chemical communications.

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

R. Mezzenga, C. Corminboeuf, S. Steinmann, 2013, ACS nano.

Getting the Right Twist: Influence of Donor–Acceptor Dihedral Angle on Exciton Kinetics and Singlet–Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

C. Corminboeuf, M. Nazeeruddin, W. Brütting, 2019, The Journal of Physical Chemistry C.

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

C. Corminboeuf, P. Schouwink, M. Nazeeruddin, 2020, Advanced science.

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

C. Corminboeuf, Kun-Han Lin, Antonio Prlj, 2018 .

Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes.

P. Schleyer, C. Corminboeuf, M. Wodrich, 2008, Journal of Physical Chemistry A.

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

Edgar A. Engel, M. Ceriotti, C. Corminboeuf, 2022, Journal of chemical theory and computation.

Design of Frustrated Lewis Pair Catalysts for Direct Hydrogenation of CO2.

C. Corminboeuf, Shubhajit Das, P. Dyson, 2022, Angewandte Chemie.

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

Basile F. E. Curchod, C. Corminboeuf, B. Curchod, 2015, Physical chemistry chemical physics : PCCP.

Methoxycyclization of 1,5‐Enynes by Coinage Metal Catalysts: Is Gold Always Superior?

C. Corminboeuf, M. Wodrich, M. D. Wodrich, 2021, Helvetica Chimica Acta.

Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

C. Corminboeuf, Shubhajit Das, M. Alonso, 2021, Topics in Catalysis.

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

Matthew D. Wodrich, C. Corminboeuf, Boodsarin Sawatlon, 2020 .

A density dependent dispersion correction.

C. Corminboeuf, S. Steinmann, 2011, Chimia.

How strained are carbomeric-cycloalkanes?

Jérôme F Gonthier, C. Corminboeuf, M. Wodrich, 2010, The journal of physical chemistry. A.

Noncovalent Molecular Electronics.

C. Corminboeuf, G. Gryn’ova, 2018, The journal of physical chemistry letters.

Quantification of "fuzzy" chemical concepts: a computational perspective.

Matthew D. Wodrich, Jérôme F Gonthier, C. Corminboeuf, 2012, Chemical Society reviews.

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

Clemence Corminboeuf, Fabrice Avaltroni, C. Corminboeuf, 2012, J. Comput. Chem..

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

Clemence Corminboeuf, Fabrice Avaltroni, C. Corminboeuf, 2011, J. Comput. Chem..

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads.

C. Corminboeuf, G. Gryn’ova, 2019, The journal of physical chemistry letters.

Charting a course for chemistry

Peng R. Chen, Alison R. H. Narayan, R. Sarpong, 2019, Nature Chemistry.

A Transferable Machine-Learning Model of the Electron Density

M. Ceriotti, C. Corminboeuf, Andrea Grisafi, 2018, 1809.05349.

cell2mol: encoding chemistry to interpret crystallographic data

C. Corminboeuf, S. Vela, Rubén Laplaza, 2022, npj Computational Materials.

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

Senja Barthel, B. Smit, C. Corminboeuf, 2019, The journal of physical chemistry letters.

Can five-membered Te2N2S rings be considered aromatic?

C. Corminboeuf, N. Bandeira, M. J. Calhorda, 2007 .

Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’

Matthew D. Wodrich, C. Corminboeuf, Rubén Laplaza, 2023, Machine Learning: Science and Technology.

Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature.

C. Corminboeuf, A. Fontcuberta i Morral, Riccardo Petraglia, 2014, Nature chemistry.

Is C60 buckminsterfullerene aromatic?

P. Schleyer, C. Corminboeuf, A. Hirsch, 2012, Physical chemistry chemical physics : PCCP.

Transferable Machine-Learning Model of the Electron Density

M. Ceriotti, C. Corminboeuf, Andrea Grisafi, 2018, ACS central science.

EquiReact: An equivariant neural network for chemical reactions

Vignesh Ram Somnath, Puck van Gerwen, C. Corminboeuf, 2023, ArXiv.

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

C. Corminboeuf, É. Brémond, S. Steinmann, 2014, The Journal of chemical physics.

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

C. Corminboeuf, S. Steinmann, Cyril Piemontesi, 2012, Journal of chemical theory and computation.

Genetic Algorithms for the Discovery of Homogeneous Catalysts.

C. Corminboeuf, Simone Gallarati, Rubén Laplaza, 2023, Chimia.

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

Matthew D. Wodrich, C. Corminboeuf, A. Vorobyev, 2012, The journal of physical chemistry. B.

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

Matthew D. Wodrich, C. Corminboeuf, N. Cramer, 2017, Chemical science.

How are small endohedral silicon clusters stabilized?

C. Corminboeuf, S. Steinmann, F. Avaltroni, 2012, Physical chemistry chemical physics : PCCP.