Publications

Preprints

A Transferable Machine-Learning Model of the Electron Density 
Andrea Grisafi, Alberto Fabrizio, Benjamin Meyer, David M. Wilkins, Clemence Corminboeuf, and Michele Ceriotti
ChemRxiv Preprint [Link to article]

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction 
Fang Song, Michael Busch, Benedikt Lassalle-Kaiser, Chia-Shuo Hsu, Elitsa Petkucheva, Michael Bensimon, Hao Ming Chen, Clemence Corminboeuf, and Xile Hu
ChemRxiv Preprint [Link to article]

2018

139. Read between the Molecules: Computational Insights into Organic Semiconductors 
Ganna Gryn’ova, Kun-Han Lin, and Clemence Corminboeuf*
Journal of the American Chemical Society 2018, accepted. [Link to article]

138.The Role of Bridging Ligands in Dinitrogen Reduction and Functionalization by Uranium Multimetallic Complexes
Marta Falcone, Luciano Barluzzi, Julie Andrez, Farzaneh Fadaei Tirani, Ivica Zivkovic, Alberto Fabrizio, Clemence Corminboeuf, Kay Severin, and Marinella Mazzanti*
Nature Chemistry 2018, accepted. [Link to article]

137. Restriction Enzyme Analysis of Double-Stranded DNA on Pristine Single-Walled Carbon Nanotubes 
Shang-Jung Wu, Nils Schuergers, Kun-Han Lin, Alice J. Gillen, Clemence Corminboeuf, and Ardemis A. Boghossian*
ACS Applied Materials and Interfaces 2018, 10, 37386-37395. [Link to article]

136. i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations 
Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Przemyslaw Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Paltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Richardson, Alexandre Tkatchenko, Gareth A. Tribello, Veronique Van Speybroeck, and Michele Ceriotti*
Computer Physics Communications 2018, accepted. [Link to article][arXiv]

135. Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction
Matthew D. Wodrich, Michael Busch, and Clemence Corminboeuf*
Helvetica Chimica Acta 2018, 101, e1800107. [Link to article]

134. Machine Learning Meets Volcano Plots: Computational Discovery of Cross-Coupling Catalysts 
Benjamin Meyer, Boodsarin Sawatlon, Stefan N. Heinen, Anatole von Lilienfeld*, and Clemence Corminboeuf*
Chemical Science 2018, 9, 7069–7077. [Link to article, Open Access]

133.  Steric “Attraction”: Not by Dispersion Alone
Ganna Gryn’ova, and Clemence Corminboeuf*
Beilstein Journal of Organic Chemistry 2018, 14, 1482–1490. [Link to article, Open Access]

132.  Infrared Spectroscopy as a Probe of Electronic Energy Transfer
Valeriu Scutelnic, Antonio Prlj, Aleksandra Zabuga, Clemence Corminboeuf, and Thomas R. Rizzo*
Journal of Physical Chemistry Letters 20189, 3217–3223. [Link to article]

131.  Fine-Tuned Organic Photoredox Catalysts for Fragmentation-Alkynylation Cascades of Cyclic Oxime Ethers
Franck Le Vaillant, Marion Garreau, Stefano Nicolai, Ganna Gryn’ova, Clemence Corminboeuf, and Jerome Waser*
Chemical Science 2018, 9, 5883–5889. [Link to article, Open Access]

130.  Exploring the Limitation of Molecular Water Oxidation Catalysts
Michael Busch, Alberto Fabrizio, Sandra Luber, Jürg Hutter, and Clemence Corminboeuf*
Journal of Physical Chemistry C 2018122, 12404–12412. [Link to article]

129.  Non-Covalent Molecular Electronics
Ganna Gryn’ova and Clemence Corminboeuf*
Journal of Physical Chemistry Letters 20189, 2298–2304. [Link to article]

128.  Analyzing Fluxional Molecules Using DORI
Laurent Vannay, Benjamin Meyer, Riccardo Petraglia, Giuseppe Sforazzini, Michele Ceriotti, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 201814, 2370–2379. [Link to article]

127.  Improving the Thermodynamic Profiles of Prospective Suzuki–Miyaura Cross‐Coupling Catalysts by Altering the Electrophilic Coupling Component
Michael Busch, Matthew D. Wodrich, and Clemence Corminboeuf*
ChemCatChem 201810, 1592–1597. [Link to article]

126.  On the Generality of Molecular Volcano Plots
Matthew D. Wodrich, Boodsarin Sawatlon, Michael Busch and Clemence Corminboeuf*
ChemCatChem 201810, 1586–1591. [Link to article]

125.  How Does Alkyl Chain Length Modify the Properties of Triphenylamine-Based Hole Transport Materials?
Kun-Han Lin, Antonio Prlj, and Clemence Corminboeuf*
Journal of Materials Chemistry C 20186, 960–965. [Link to article]

124.  How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?
Alberto Fabrizio and Clemence Corminboeuf*
Journal of Physical Chemistry Letters 20189, 464–470. [Link to article]

2017

123.  Salt-Induced Thermochromism of a Conjugated Polyelectrolyte
Lisa Peterhans, Elisa Alloa, Yauhen Sheima, Laurent Vannay, Mario Leclerc, Clemence Corminboeuf, Sophia C. Hayes, and Natalie Banerji*
Physical Chemistry Chemical Physics 201719, 28853–28866. [Link to article]

122.  A β-Carbon Elimination Strategy for Convenient in situ Access to Cyclopentadienyl Metal Complexes
Gints Smits, Benoit Audic, Matthew D. Wodrich, Clemence Corminboeuf*, and Nicolai Cramer*
Chemical Science 20178, 7174–7179. [Link to article, Open Access]

121.  A Rising Star: Truxene as a Promising Hole Transport Material in Perovskite Solar Cells
Kun-Han Lin, Antonio Prlj, and Clemence Corminboeuf*
Journal of Physical Chemistry C 2017121, 21729–21739. [Link to article]

120.  Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires​​​
Ganna Gryn’ova, Pauline J. Ollitrault, and Clemence Corminboeuf*
Physical Chemistry Chemical Physics 2017, 19, 23254–23259. [Link to article] [Green Access]

119.  A Generalized Picture of C–C Cross-Coupling
Michael Busch, Matthew D. Wodrich, and Clemence Corminboeuf*
ACS Catalysis 2017, 7, 5643–5653. [Link to article] [Green Access]

118.  Fluorescence Quenching in BODIPY Dyes: The Role of Intramolecular Interactions and Charge Transfer
Antonio Prlj, Laurent Vannay, and Clemence Corminboeuf*
Helvetica Chimica Acta 2017, 100, e1700093. [Link to article]

117.  Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole‐Transport Properties
Yifan Li, Ganna Gryn’ova, Felipe Saenz, Xavier Jeanbourquin, Kevin Sivula, Clemence Corminboeuf*, and Jerome Waser*
Chemistry – A European Journal 2017, 23, 8058–8065. [Link to article] [Green Access]

116.  Photochemistry of 1‐ and 2‐Naphthols and Their Water Clusters: The Role of 1ππ*(La) Mediated Hydrogen Transfer to Carbon Atoms
Jurica Novak, Antonio Prlj, Nikola Basaric, Clemence Corminboeuf, and Nada Doslic*
Chemistry – A European Journal 2017, 23, 8244–8251. [Link to article]

115.  Synthesis and Characterization of Semiaromatic Polyamides Comprising Benzofurobenzofuran Repeating Units
Julien Cretenoud, Bilal Ozen, Thomas Schmaltz, Daniel Gorl, Alberto Fabrizio, Clemence Corminboeuf, Farzaneh Fadaei Tirani, Rosario Scopelliti, and Holger Frauenrath*
Polymer Chemistry 2017, 8, 2197–2209. [Link to article]

114.  Photoproduction of Hydrogen by Decamethylruthenocene Combined with Electrochemical Recycling
Luci Rivier, Pekka Peljo, Laurent A. C. Vannay, Gregoire C. Gschwend, Manuel A. Mendez, Clemence Corminboeuf, Micheal D. Scanlon*, and Hubert H. Girault*
Angewandte Chemie International Edition 2017, 56, 2324–2327. [Link to article]

113.  Found in Translation: Quantum Chemical Tools for Grasping Non-Covalent Interactions
Ewa Pastorczak, and Clemence Corminboeuf*
Journal of Chemical Physics 2017, 146, 120901. [Link to article]

112.  Nickel Pincer Model of the Active Site of Lactate Racemase involves Ligand Participation in Hydride Transfer
Tao Xu, Matthew D. Wodrich, Rosario Scopelliti, Clemence Corminboeuf, and Xile Hu*
Proceedings of the National Academy of Sciences 2017, 114, 1242–1245. [Link to article]

111.  Enhancing the Power Conversion Efficiency of Dye-Sensitized Solar Cells via Molecular Plasmon-Like Excitations
Jian-Hao Li, Ganna Gryn’ova, Antonio Prlj, and Clemence Corminboeuf*
Chemical Communications 2017, 53, 2423–2426. [Link to article]

110.  Charge Transport in Highly Ordered Organic Nanofibrils: Lessons from Modelling
Ganna Gryn’ova, Adrien Nicolai, Antonio Prlj, Pauline Ollitrault, Denis Andrienko, and Clemence Corminboeuf*
Journal of Materials Chemistry C 2017, 5, 350–361. [Link to article] [Green Access]

109.  Photochromic Torsional Switch (PTS): A Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension
Jan Maciejewski, Adam Sobczuk, Alexis Claveau, Adrien Nicolai, Riccardo Petraglia, Luca Cervini, Emilie Baudat, Pascal Mieville, Daniele Fazzi, Clemence Corminboeuf, and Giuseppe Sforazzini*
Chemical Science 2017, 8, 361–365. [Link to article, Open Access]

2016

108.  Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors
Ganna Gryn’ova, and Clemence Corminboeuf*
Journal of Physical Chemistry Letters 2016, 7, 5198–5204. [Link to article] [Green Access]

107.  Rationalizing Fluorescence Quenching in meso-BODIPY Dyes
Antonio Prlj, Alberto Fabrizio, and Clemence Corminboeuf*
Physical Chemistry Chemical Physics 2016, 18, 32668–32672. [Link to article] [Green Access]

106.  Visualizing and Quantifying Interactions in the Excited State
Laurent Vannay, Eric Bremond, Piotr de Silva, and Clemence Corminboeuf*
Chemistry – A European Journal 2016, 22, 18442–18449. [Link to article]

105.  Accessing and Predicting the Kinetic Profiles of Homogeneous Catalysts from Volcano Plots
Matthew D. Wodrich, Michael Busch, and Clemence Corminboeuf*
Chemical Science 2016, 7, 5723–5735. [Link to article, Open Access]

104.  Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods
Antonio Prlj, Maria Eugenia Sandoval-Salinas, David Casanova, Denis Jacquemin*, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2016, 12, 2652–2660. [Link to article, Open Access]

103.  How Does Tetraphenylethylene Relax from its Excited States?
Antonio Prlj, Nada Doslic*, and Clemence Corminboeuf*
Physical Chemistry Chemical Physics 2016, 18, 11606–11609. [Link to article]

102.  Neutral Aminyl Radicals Derived from Azoimidazolium Dyes
Leonard Y. M. Eymann, Alexander G. Tskhovrebov, Andrzej Sienkiewicz, Jose L. Bila, Ivica Zivkovic, Henrik M. Ronnow, Matthew D. Wodrich, Laurent Vannay, Clemence Corminboeuf, Philip Pattison, Euro Solari, Rosario Scopelliti, and Kay Severin*
Journal of the American Chemical Society 2016, 138, 15126–15129. [Link to article]

101.  Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry
Riccardo Petraglia, Adrien Nicolai, Matthew D. Wodrich, Michele Ceriotti*, and Clemence Corminboeuf*
Journal of Computational Chemistry 2016, 37, 83–92. [Link to article, Open Access]

2015

100.  Exploiting Dispersion-Driven Aggregators as a Route to New One-Dimensional Organic Nanowires
Adrien Nicolai, Hongguang Liu, Riccardo Petraglia, and Clemence Corminboeuf*
Journal of Physical Chemistry Letters 2015, 6, 4422–4428. [Link to article]

99.  Intramolecular Symmetry-Adapted Perturbation Theory with a Single-Determinant Wavefunction
Ewa Pastorczak, Antonio Prlj, Jerome F. Gonthier, and Clemence Corminboeuf*
Journal of Chemical Physics 2015, 143, 224107. [Link to article]

98.  A New Class of Non-Empirical Explicit Density Functionals on the Third Rung of Jacob’s Ladder
Piotr de Silva*, and Clemence Corminboeuf*
Journal of Chemical Physics 2015, 143, 111105. [Link to article]

97.  A Fast Charge‐Dependent Atom‐Pairwise Dispersion Correction for DFTB3
Riccardo Petraglia, Stephan N. Steinmann, and Clemence Corminboeuf*
International Journal of Quantum Chemistry 2015, 115, 1265–1272. [Link to article] [Green Access]

96.  Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding
Robert M. Parrish, Jerome F. Gonthier, Clemence Corminboeuf, and C. David Sherrill*
Journal of Chemical Physics 2015, 143, 051103. [Link to article]

95.  Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems
Antonio Prlj, Basile F. E. Curchod*, and Clemence Corminboeuf*
Physical Chemistry Chemical Physics 2015, 17, 14719–14730. [Link to article] [Green Access]

94.  Toward Functional Type III [Fe]‐Hydrogenase Biomimics for H2 Activation: Insights from Computation
Kevin A. Murray, Matthew D. Wodrich, Xile Hu*, and Clemence Corminboeuf*
Chemistry -A European Journal 2015, 21, 3987–3996. [Link to article]

93.  Local Hybrid Functionals with Orbital-Free Mixing Functions and Balanced Elimination of Self-Interaction Error
Piotr de Silva*, and Clemence Corminboeuf*
Journal of Chemical Physics 2015, 142, 074112. [Link to article]

92.  Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds
Antonio Prlj, Basile F. E. Curchod*, Alberto Fabrizio, Leonard Floryan, and Clemence Corminboeuf*
Journal of Physical Chemistry Letters 2015, 6, 13–21. [Link to article, Open Access]

91.  Linear Scaling Relationships and Volcano Plots in Homogeneous Catalysis – Revisiting the Suzuki Reaction
Michael Busch, Matthew D. Wodrich, and Clemence Corminboeuf*
Chemical Science 2015, 6, 6754–6761. [Link to article, Open Access]

90.  Theory and Practice of Uncommon Molecular Electronic Configurations
Ganna Gryn’ova, Michelle L. Coote, and Clemence Corminboeuf*
WIREs Computational Molecular Science 2015, 5, 440–459. [Link to article]

2014

89.  Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes
Clemence Corminboeuf*
Accounts of Chemical Research 2014, 47, 3217–3224. [Link to article, Open Acess]

88.  Ligand‐Controlled Regiodivergent Pathways of Rhodium(III)‐Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands
Matthew D. Wodrich, Baihua Ye, Jerome F. Gonthier, Clemence Corminboeuf*, and Nicolai Cramer*
Chemistry – A European Journal 2014, 20, 15409–15418. [Link to article]

87.  Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
Piotr de Silva*, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2014, 10, 3745–3756. [Link to article, Open Access]

86.  Direct Evaluation of the Hyperconjugative Interactions in 1,1,1-Trihaloethane (CH3CX3, X = F, Cl, and Br)
Zhenhua Chen, Clemence Corminboeuf*, and Yirong Mo*
Journal of Physical Chemistry A 2014, 118, 5743–5747. [Link to article]

85.  Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer
Hongguang Liu, Eric Bremond, Antonio Prlj, Jerome F. Gonthier, and Clemence Corminboeuf*
Journal of Physical Chemistry Letters 2014, 5, 2320–2324. [Link to article, Open Access]

84.  Functional Carbon Nanosheets Prepared from Hexayne Amphiphile Monolayers at Room Temperature
Stephen Schrettl, Cristina Stefaniu, Christian Schwieger, Guillaume Pasche, Emad Oveisi, Yannik Fontana, Anna Fontcuberta i Morral, Javier Reguera, Riccardo Petraglia, Clemence Corminboeuf, Gerald Brezesinski, and Holger Frauenrath*
Nature Chemistry 2014, 6, 468–476. [Link to article]

83.  How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?
Eric Bremond, Nikolay Golubev, Stephan N. Steinmann, and Clemence Corminboeuf*
Journal of Chemical Physics 2014, 140, 18A516. [Link to article]

82.  Exploration of Zeroth-Order Wavefunctions and Energies as a First Step Toward Intramolecular Symmetry-Adapted Perturbation Theory
Jerome F. Gonthier, and Clemence Corminboeuf*
Journal of Chemical Physics 2014, 140, 154107. [Link to article]

81.  On the Viability of Heterolytic Peptide N–Cα Bond Cleavage in Electron Capture and Transfer Dissociation Mass Spectrometry
Matthew D. Wodrich, Konstantin O. Zhurov, Clemence Corminboeuf, and Yury O. Tsybin*
Journal of Physical Chemistry B 2014, 118, 2985–2992. [Link to article]

80.  Ping-Pong Protons: How Hydrogen-Bonding Networks Facilitate Heterolytic Bond Cleavage in Peptide Radical Cations
Konstantin O. Zhurov, Matthew D. Wodrich, Clemence Corminboeuf, and Yury O. Tsybin*
Journal of Physical Chemistry B 2014, 118, 2628–2637. [Link to article]

79.  Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry
Clemence Corminboeuf*
Chimia 2014, 68, 512–514. [Link to article]

78.  Quantification and Analysis of Intramolecular Interactions
Jerome F. Gonthier, and Clemence Corminboeuf*
Chimia 2014, 68, 221–226. [Link to article]

2013

77.  Hierarchically Structured Microfibers of “Single Stack” Perylene Bisimide and Quaterthiophene Nanowires
Roman Marty, Ruth Szilluweit, Antoni Sanchez-Ferrer, Sreenath Bolisetty, Jozef Adamcik, Raffaele Mezzenga, Eike-Christian Spitzner, Martin Feifer, Stephan N. Steinmann, Clemence Corminboeuf, and Holger Frauenrath*
ACS Nano 2013, 7, 8498–8508. [Link to article]

76.  Bonding Analysis of Planar Hypercoordinate Atoms via the Generalized BLW‐LOL
Laetitia Bomble, Stephan N. Steinmann, Nancy Perez-Peralta, Gabriel Merino*, and Clemence Corminboeuf*
Journal of Computational Chemistry 2013, 34, 2242–2248. [Link to article]

75.  A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms
Riccardo Petraglia, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2013, 9, 3020–3025. [Link to article] [Green Access]

74.  A Multistep Single-Crystal-to-Single-Crystal Bromodiacetylene Dimerization
Tobias N. Hoheisel, Stephen Schrettl, Roman Marty, Tanya K. Todorova, Clemence Corminboeuf, Andrzej Sienkiewicz, Rosario Scopelliti, W. Bernd Schweizer, and Holger Frauenrath*
Nature Chemistry 2013, 5, 327–334. [Link to article]

2012

73.  Quantification of “Fuzzy” Chemical Concepts: A Computational Perspective
Jerome F. Gonthier, Stephan N. Steinmann, Matthew D. Wodrich, and Clemence Corminboeuf*
Chemical Society Reviews 2012, 41, 4671–4687. [Link to article]

72.  Is C60 Buckminsterfullerene Aromatic?
Zhongfang Chen*, Judy I. Wu, Clemence Corminboeuf, Jonathan Bohmann, Xin Lu, Andreas Hirsch, and Paul von Ragué Schleyer*
Physical Chemistry Chemical Physics 2012, 14, 14886–14891. [Link to article]

71.  How are Small Endohedral Silicon Clusters Stabilized?
Fabrice Avaltroni, Stephan N. Steinmann, and Clemence Corminboeuf*
Physical Chemistry Chemical Physics 2012, 14, 14842–14849. [Link to article]

70.  Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics
Stephan N. Steinmann, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2012, 8, 4305–4316. [Link to article]

69.  A Ratiometric Fluorescence Sensor for Caffeine
Nicolas Luisier, Albert Ruggi, Stephan N. Steinmann, Laurane Favre, Nicolas Gaeng, Clemence Corminboeuf*, and Kay Severin*
Organic & Biomolecular Chemistry 2012, 10, 7487–7490. [Link to article]

68.  π-Depletion as a Criterion to Predict π-Stacking Ability
Jerome F. Gonthier, Stephan N. Steinmann, Loic Roch, Albert Ruggi, Nicolas Luisier, Kay Severin, and Clemence Corminboeuf*
Chemical Communications 2012, 48, 9239–9241. [Link to article]

67.  Heterolytic N–Cα Bond Cleavage in Electron Capture and Transfer Dissociation of Peptide Cations
Matthew D. Wodrich, Konstantin O. Zhurov, Aleksey Vorobyev, Hisham Ben Hamidane, Clemence Corminboeuf*, and Yury O. Tsybin*
Journal of Physical Chemistry B 2012, 116, 10807–10815. [Link to article]

66.  Reply to “Comment on ‘Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme’”
Matthew D. Wodrich*, Jerome F. Gonthier, Clemence Corminboeuf*, and Steven E. Wheeler*
Journal of Physical Chemistry A 2012, 116, 8794–8796. [Link to article]

65.  Biphasic Water Splitting by Osmocene
Peiyu Ge, Tanya K. Todorova, Imren Hatay Patir, Astrid J. Olaya, Heron Vrubel, Manuel Mendez, Xile Hu, Clemence Corminboeuf, and Hubert H. Girault*
Proceedings of the National Academy of Sciences 2012, 109, 11558–11563. [Link to article]

64.  Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
Stephan N. Steinmann, Cyril Piemontesi, Aurore Delachat, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2012, 8, 1629–1640. [Link to article]

63.  Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme
Matthew D. Wodrich*, Clemence Corminboeuf*, and Steven E. Wheeler*
Journal of Physical Chemistry A 2012, 116, 3436–3447. [Link to article]

62.  Structure–Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes
Daniel F. Jana, Matthew D. Wodrich, and Clemence Corminboeuf*
Journal of Organic Chemistry 2012, 77, 2548–2552. [Link to article]

61.  Identifying Clusters as Low‐Lying Mimina—Efficiency of Stochastic and Genetic Algorithms using Inexpensive Electronic Structure Levels
Fabrice Avaltroni, and Clemence Corminboeuf*
Journal of Computational Chemistry 2012, 33, 502–508. [Link to article]

60.  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
Biljana Petrovic, Zivadin D. Bugarcic*, Anne Dees, Ivana Ivanovic-Burmazovic, Frank W. Heinemann, Ralph Puchta, Stephan N. Steinmann, Clemence Corminboeuf, and Rudi van Eldik*
Inorganic Chemistry 2012, 51, 1516–1529. [Link to article]

2011

59.  Can an Eight π-Electron Bare Ring Be Planar?
Gerardo Martinez-Guajardo, Zeferino Gomez-Saldoval, Daniel F. Jana, Patrizia Calaminici, Clemence Corminboeuf*, and Gabriel Merino*
Physical Chemistry Chemical Physics 2011, 13, 20615–20619. [Link to article]

58.  Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods
Stephan N. Steinmann, Clemence Corminboeuf*, Wei Wu, and Yirong Mo*
Journal of Physical Chemistry A 2011, 115, 5467–5477. [Link to article]

57.  Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
Stephan N. Steinmann, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2011, 7, 3567–3577. [Link to article]

56.  How Do Electron Localization Functions Describe π-Electron Delocalization?
Stephan N. Steinmann, Yirong Mo, and Clemence Corminboeuf*
Physical Chemistry Chemical Physics 2011, 13, 20584–20592. [Link to article]

55.  Four-Electron Oxygen Reduction by Tetrathiafulvalene
Astrid J. Olaya, Peiyu Ge, Jerome F. Gonthier, Peter Pechy, Clemence Corminboeuf, and Hubert H. Girault*
Journal of the American Chemical Society 2011, 133, 12115–12123. [Link to article]

54.  Efficiency of Random Search Procedures along the Silicon Cluster Series: Sin (n = 5–10, 15, and 20)
Fabrice Avaltroni, and Clemence Corminboeuf*
Journal of Computational Chemistry 2011, 32, 1869–1875. [Link to article]

53.  A Generalized-Gradient Approximation Exchange Hole Model for Dispersion Coefficients
Stephan N. Steinmann, and Clemence Corminboeuf*
Journal of Chemical Physics 2011, 134, 044117. [Link to article]

52.  Fluorescence Sensing of Caffeine in Water with Polysulfonated Pyrenes
Sebastien Rochat, Stephan N. Steinmann, Clemence Corminboeuf, and Kay Severin*
Chemical Communications 2011, 47, 10584–10586. [Link to article]

51.  The Norbornene Mystery Revealed
Stephan N. Steinmann, Pierre Vogel, Yirong Mo, and Clemence Corminboeuf*
Chemical Communications 2011, 47, 227–229. [Link to article]

50.  Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning
Clemence Corminboeuf*
Chimia 2011, 65, 638–640. [Link to article]

49.  A Density Dependent Dispersion Correction
Stephan N. Steinmann, and Clemence Corminboeuf*
Chimia 2011, 65, 240–244. [Link to article]

2010

48.  Overcoming Systematic DFT Errors for Hydrocarbon Reaction Energies
Stephan N. Steinmann, Matthew D. Wodrich, and Clemence Corminboeuf*
Theoretical Chemistry Accounts 2010, 127, 429–442. [Link to article]

47.  A System-Dependent Density-Based Dispersion Correction
Stephan N. Steinmann, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2010, 6, 1990–2001. [Link to article]

46.  How Strained are Carbomeric-Cycloalkanes?
Matthew D. Wodrich, Jerome F. Gonthier, Stephan N. Steinmann, and Clemence Corminboeuf*
Journal of Physical Chemistry A 2010, 114, 6705–6712. [Link to article]

45.  Branched Alkanes Have Contrasting Stabilities
Jerome F. Gonthier, Matthew D. Wodrich, Stephan N. Steinmann, and Clemence Corminboeuf*
Organic Letters 2010, 12, 3070–3073. [Link to article]

44.  Oxygen Reduction Catalyzed by a Fluorinated Tetraphenylporphyrin Free Base at Liquid/Liquid Interfaces
Imren Hatay, Bin Su, Manuel A. Mendez, Clemence Corminboeuf, Tony Khoury, Claude P. Gros, Melanie Bourdillon, Michel Meyer, Jean-Michel Barbe, Mustafa Ersoz, Stanislav Zalis, Zdenek Samec, and Hubert H. Girault*
Journal of the American Chemical Society 2010, 132, 13733–13741. [Link to article]

43.  Why Are (NN2)Ni Pincer Complexes Active for Alkyl−Alkyl Coupling: β-H Elimination Is Kinetically Accessible but Thermodynamically Uphill
Jan Breitenfeld, Oleg Vechorkin, Clemence Corminboeuf, Rosario Scopelliti, and Xile Hu*
Organometallics 2010, 29, 3686–3689. [Link to article]

42.  Formation and Study of Single Metal Ion–Phospholipid Complexes in Biphasic Electrospray Ionization Mass Spectrometry
Michael Prudent, Manuel A. Mendez, Daniel F. Jana, Clemence Corminboeuf, and Hubert H. Girault*
Metallomics 2010, 2, 400–406. [Link to article]

41.  Oxygen and Proton Reduction by Decamethylferrocene in Non-Aqueous Acidic Media
Bin Su, Imren Hatay, Pei Yu Ge, Manuel Mendez, Clemence Corminboeuf, Zdenek Samec, Mustafa Ersoz, and Hubert H. Girault*
Chemical Communications 2010, 46, 2918–2919. [Link to article]

2009

40.  Direct Assessment of Electron Delocalization Using NMR Chemical Shifts
Stephan N. Steinmann, Daniel F. Jana, Judy I.-C. Wu, Paul von Ragué Schleyer, Yirong Mo, and Clemence Corminboeuf*
Angewandte Chemie International Edition 2009, 48, 9828–9833. [Link to article]

39.  Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
Stephan N. Steinmann, Gabor Csonka, and Clemence Corminboeuf*
Journal of Chemical Theory and Computation 2009, 5, 2950–2958. [Link to article]

38.  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
Dieter Muri, Clemence Corminboeuf, Erick M. Carreira, and Damien Jeannerat*
Magnetic Resonance in Chemistry 2009, 47, 909–916. [Link to article]

37.  1,1′‐Bi(trishomobarrelenyl) – Synthesis and Chiroptic Properties
Armin de Meijere*, Karsten Rauch, Bernhard Schrader, Farina Brackmann, Roland Pfoh, Stephan Ruhl, Yasunaka Katoh, Yoshio Okamoto, Matthew D. Wodrich, Clemence Corminboeuf, and Peter R. Schreiner
European Journal of Organic Chemistry 2009, 1048–1052. [Link to article]

36.  Reaction Enthalpies Using the Neural-Network-Based X1 Approach: The Important Choice of Input Descriptors
Matthew D. Wodrich, and Clemence Corminboeuf*
Journal of Physical Chemistry A 2009, 113, 3285–3290. [Link to article]

35.  What Governs Nitrogen Configuration in Substituted Aminophosphines?
Matthew D. Wodrich, Alfredo Vargas, Pierre-Yves Morgantini, Gabriel Merino, and Clemence Corminboeuf*
Journal of Physical Organic Chemistry 2009, 22, 101–109. [Link to article]

2008

34.  H2O2 Generation by Decamethylferrocene at a Liquid|Liquid Interface
Bin Su, Raheleh Partovi Nia, Fei Li, Mohamed Hojeij, Michael Prudent, Clemence Corminboeuf, Zdenek Samec, Hubert H. Girault*
Angewandte Chemie International Edition 2008, 47, 4675–4678. [Link to article]

33.  Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes
Matthew D. Wodrich, Daniel F. Jana, Paul von Ragué Schleyer, and Clemence Corminboeuf*
Journal of Physical Chemistry A 2008, 112, 11495–11500. [Link to article]

2007

32.  Can Five-Membered Te2N2S Rings be Considered Aromatic?
Nuno A. G. Bandeira, Clemence Corminboeuf, and Maria Jose Calhorda*
Structural Chemistry 2007, 18, 841–847. [Link to article]

Publications Prior to Independent Career

2008

31.  Effects of Halogen Substitution on the Properties of Eight- and Nine-Vertex closo-Boranes
Clemence Corminboeuf*, Matthew D. Wodrich, R. Bruce King, and Paul von Ragué Schleyer*
Dalton Transactions 2008, 1745–1751. [Link to article]

2007

30.  How Accurate Are DFT Treatments of Organic Energies?
Matthew D. Wodrich, Clemence Corminboeuf, Peter R. Schreiner, Andrey A. Fokin, and Paul von Ragué Schleyer*
Organic Letters 2007, 9, 1851–1854. [Link to article]

29.  Double Aromaticity in Monocyclic Carbon, Boron, and Borocarbon Rings Based on Magnetic Criteria
Matthew D. Wodrich, Clemence Corminboeuf, Sung Soo Park, and Paul von Ragué Schleyer*
Chemistry – A European Journal 2007, 13, 4582–4593. [Link to article]

28.  Myriad Planar Hexacoordinate Carbon Molecules Inviting Synthesis
Keigo Ito, Zhongfang Chen, Clemence Corminboeuf, Chaitanya S. Wannere, Xiu Hui Zhang, Qian Shu Li, and Paul von Ragué Schleyer*
Journal of the American Chemical Society 2007, 129, 1510–1511. [Link to article]

27.  Aromaticity of Tri‐ and Tetranuclear Metal–Carbonyl Clusters Based on Magnetic Criteria
Clemence Corminboeuf*, Paul von Ragué Schleyer, and R. Bruce King
Chemistry – A European Journal 2007, 13, 978–984. [Link to article]

26.  Implications of Molecular Orbital Symmetries and Energies for the Electron Delocalization of Inorganic Clusters
Clemence Corminboeuf*, R. Bruce King, and Paul von Ragué Schleyer
ChemPhysChem 2007, 8, 391–398. [Link to article]

25.  Are Antiaromatic Rings Stacked Face-to-Face Aromatic?
Clemence Corminboeuf, Paul von Ragué Schleyer*, and Philip Warner*
Organic Letters 2007, 9, 3263–3266. [Link to article]

2006

24.  Planar Tetracoordinate Carbon Atoms Centered in Bare Four-membered Rings of Late Transition Metals
Debjani Roy, Clemence Corminboeuf, Chaitanya S. Wannere, R. Bruce King, and Paul von Ragué Schleyer*
Inorganic Chemistry 2006, 45, 8902–8906. [Link to article]

23.  Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
Matthew D. Wodrich, Clemence Corminboeuf, and Paul von Ragué Schleyer*
Organic Letters 2006, 8, 3631–3634. [Link to article]

22.  Which NICS Aromaticity Index for Planar π Rings Is Best?
Hossein Fallah-Bagher-Shaidaei, Chaitanya S. Wannere, Clemence Corminboeuf, Ralph Puchta, and Paul von Ragué Schleyer*
Organic Letters 2006, 8, 863–866. [Link to article]

21.  Unexpected Deacetylation Mechanism Suggested by a Density Functional Theory QM/MM Study of Histone-Deacetylase-Like Protein
Clemence Corminboeuf, Po Hu, Mark E. Tuckerman, and Yingkai Zhang*
Journal of the American Chemical Society 2006, 128, 4530–4531. [Link to article]

20.  The Role of Density Functional Theory in Chemistry: Some Historical Landmarks and Applications to Zeolites
Clemence Corminboeuf, Fabian Tran, and Jacques Weber*
Journal of Molecular Structure: THEOCHEM 2006, 762, 1–7. [Link to article]

19.  Octahedral and Tetrahedral Coinage Metal Clusters: Is Three-Dimensional d-Orbital Aromaticity Viable?
Clemence Corminboeuf, Chaitanya S. Wannere, Debjani Roy, R. Bruce King, and Paul von Ragué Schleyer*
Inorganic Chemistry 2006, 45, 214–219. [Link to article]

18.  Phosphoramidite Ligands in Iridium‐Catalyzed Allylic Substitution
Damien Polet, Alexandre Alexakis*, Karine Tissot-Croset, Clemence Corminboeuf, and Klaus Kitrich
Chemistry – A European Journal 2006, 12, 3596–3609. [Link to article]

17.  Proton Magnetic Shielding Tensors in Benzene—From the Individual Molecule to the Crystal
Thomas Heine*, Clemence Cormiboeuf, Gisbert Grossmann, Ulrich Haeberlen
Angewandte Chemie International Edition 2006, 45, 7292–7295. [Link to article]

2005

16.  Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators
Chaitanya S. Wannere, Clemence Cormiboeuf, Wesley D. Allen, Henry F. Schaefer, and Paul von Ragué Schleyer*
Organic Letters 2005, 7, 1457–1460. [Link to article]

15.  Evidence for d Orbital Aromaticity in Square Planar Coinage Metal Clusters
Chaitanya S. Wannere, Clemence Cormiboeuf*, Zhi-Xiang Wang, Matthew D. Wodrich, R. Bruce King*, and Paul von Ragué Schleyer
Journal of the American Chemical Society 2005, 127, 5701–5705. [Link to article]

14.  Structural Trends in Transition Metal Cation−Acetylene Complexes Revealed through the C−H Stretching Fundamentals
Richard S. Walters, Paul von Ragué Schleyer, Clemence Cormiboeuf, and Michael A. Duncan*
Journal of the American Chemical Society 2005, 127, 1100–1101. [Link to article]

13.  Scalar Relativistic Correction to Nucleus-Independent Chemical Shifts of Coinage-Metal Compounds: How Does the Pseudopotential Approximation Perform?
Clemence Cormiboeuf*
Chemical Physics Letters 2005, 418, 437–441. [Link to article]

12.  The Proton Nuclear Magnetic Shielding Tensors in Biphenyl: Experiment and Theory
Frank Schonborn, Heike Schmitt, Herbert Zimmermann, Ulrich Haeberlen, Clemence Cormiboeuf, Gisbert Grossmann, and Thomas Heine*
Journal of Magnetic Resonance 2005, 175, 52–64. [Link to article]

2004

11.  Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon
Gabriel Merino*, Miguel A. Mendez-Rojas, Hiram I. Beltran, Clemence Corminboeuf, Thomas Heine, and Alberto Vela*
Journal of the American Chemical Society 2004, 126, 16160–16169. [Link to article]

10.  Induced Magnetic Fields in Aromatic [n]-Annulenes—Interpretation of NICS Tensor Components
Clemence Corminboeuf, Thomas Heine, Gotthard Seifert, Paul von Ragué Schleyer, and Jacques Weber
Physical Chemistry Chemical Physics 2004, 6, 273–276. [Link to article]

9.  [CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies
Valerie Alezra, Gerald Bernardinelli, Clemence Corminboeuf*, Urban Frey*, E. Peter Kundig*, Andre E. Merbach, Christophe M. Saudan, Florian Viton, and Jacques Weber
Journal of the American Chemical Society 2004, 126, 4843–4853. [Link to article]

8.  Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade’s and Hirsch’s Rules: An Apparent Correlation of Antiaromaticity with High Symmetry
R. Bruce King*, Thomas Heine, Clemence Corminboeuf, and Paul von Ragué Schleyer*
Journal of the American Chemical Society 2004, 126, 430–431. [Link to article]

2003

7.  Do All-Metal Antiaromatic Clusters Exist?
Zhongfang Chen, Clemence Corminboeuf, Thomas Heine, Jon Bohmann, and Paul von Ragué Schleyer*
Journal of the American Chemical Society 2003, 125, 13930–13931. [Link to article]

6.  Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies
Clemence Corminboeuf, Fabrice Carnal, Jacques Weber, Jean-Marc Chovelon, and Henry Chermette*
Journal of Physical Chemistry A 2003, 107, 10032–10038. [Link to article]

5.  Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts
Thomas Heine*, Paul von Ragué Schleyer, Clemence Corminboeuf, Gotthard Seifert, Roman Reviakine, and Jacques Weber
Journal of Physical Chemistry A 2003, 107, 6470–6475. [Link to article]

4.  The Change of Aromaticity along a Diels−Alder Reaction Path
Clemence Corminboeuf*, Thomas Heine, and Jacques Weber
Organic Letters 2003, 5, 1127–1130. [Link to article]

3.  Evaluation of Aromaticity: A New Dissected NICS Model Based on Canonical Orbitals
Clemence Corminboeuf, Thomas Heine*, and Jacques Weber
Physical Chemistry Chemical Physics 2003, 5, 246–251. [Link to article]

2002

2.  13C NMR Patterns of C36H2x Fullerene Hydrides
Clemence Corminboeuf, Patrick W. Fowler, and Thomas Heine*
Chemical Physics Letters 2002, 361, 405–410. [Link to article]

1.  29Si NMR Chemical Shifts of Silane Derivatives
Clemence Corminboeuf, Thomas Heine*, and Jacques Weber
Chemical Physics Letters 2002, 357, 1–7. [Link to article]