Preprints
P1. Integer Linear Programming for Unsupervised Training Set Selection in Molecular Machine Learning
Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza, Ksenia R. Briling, Jan Weinreich, Friedrich Eisenbrand, Clemence Corminboeuf
arXiv [Link]
P2. Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications
Joren van Herck, Maria Victoria Gil, Kevin Maik Jablonka, Alex Abrudan, Andy Anker, Mehrdad Asgari, Ben Blaiszik, Leander Choudhury, Clemence Corminboeuf, Hilal Daglar, Ian T. Foster, Susana Garcia, Matthew Garvin, Guillaume Godin, Lydia L. Good, Jianan Gu, Noemie Xiao Hu, Xin Jin, Tanja Junkers, Seda Keskin, Tuomas P. J. Knowles, Ruben Laplaza, Sauradeep Majumdar, Hossein Mashhadimoslem, Ruaraidh D. McIntosh, Seyed Mohamad Moosavi, Beatriz Mourino, Francesca Nerli, Covadonga Pevida, Neda Poudineh, Mahyar Rajabi-Kochi, Kadi L. Saar, Fahimeh H. Saboor, Morteza Sagharichiha, K. J. Schmidt, Jiale Shi, Dennis Svatunek, Marco Taddei, Igor Tetko, Domonkos Tolnai, Sahar Vahdatifar, Jonathan Whitmer, Florian Wieland, Regine Willumeit-Romer, Andreas Zuttel, Berend Smit
ChemRxiv [Link]
2024
245. Capturing Dichomotic Solvent Behavior in Solute-Solvent Reactions with Neural Network Potentials
Frédéric Célerse, Veronika Juraskova, Shubhajit Das, Matthew D. Wodrich, Clemence Corminboeuf
Journal of Chemical Theory and Computation 2024, online. [Link][ChemRxiv]
244. Excited-State Hund’s Rule Violations in Bridged [10]- and [14]Annulene Perimeters
J. Terence Blaskovits, Clemence Corminboeuf, Marc H. Garner
Journal of Physical Chemistry A 2024, online. [Link]
243. Cost-Informed Bayesian Reaction Optimization
Alexandre A. Schoepfer, Jan Weinreich, Ruben Laplaza, Jerome Waser, Clemence Corminboeuf
Digital Discovery 2024, 3, 2289-2297. [Link] [ChemRxiv]
242. Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization
Luca Schaufelberger, J. Terence Blaskovits, Ruben Laplaza, Kjell Jorner, Clemence Corminboeuf
Angewandte Chemie International Edition 2024, DOI:10.1002/anie.202415056. [Link] [ChemRxiv]
241. Singlet-Triplet Inversions in Through-Bond Charge-Transfer States
J. Terence Blaskovits, Clemence Corminboeuf, Marc H. Garner
Journal of Physical Chemistry Letters 2024, 15, 10062-10067. [Link] [ChemRxiv]
240. Range Separation of the Interaction Potential in Intermolecular and Intramolecular Symmetry-Adapted Perturbation Theory
Du Luu, Clemence Corminboeuf, Konrad Patkowski
Journal of Chemical Theory and Computation 2024, 20, 7884-7903. [Link][arXiv]
239. 3DReact: Geometric Deep Learning for Chemical Reactions
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Ruben Laplaza, Andreas Krause, Clemence Corminboeuf
Journal of Chemical Information and Modeling 2024, 64, 5771-5785. [Link] [arXiv]
238. Automated Prediction of Ground State Spin for Transition Metal Complexes
Yuri Cho, Ruben Laplaza, Sergi Vela, Clemence Corminboeuf
Digital Discovery 2024, 3, 1638-1647. [Link][ChemRxiv]
237. Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States
Ruben Laplaza, Matthew D. Wodrich, Clemence Corminboeuf
Journal of Physical Chemistry Letters 2024, 15, 7363-7370. [Link][ChemRxiv]
236. Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
Thanapat Worakul, Ruben Laplaza, Shubhajit Das, Matthew D. Wodrich, Clemence Corminboeuf
ACS Catalysis 2024, 14, 9829-9839. [Link][ChemRxiv]
235. Reaction-agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity
Alexandre A. Schoepfer, Ruben Laplaza, Matthew D. Wodrich, Jerome Waser, Clemence Corminboeuf
ACS Catalysis 2024, 14, 9302-9312. [Link][ChemRxiv]
234. Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation
Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clemence Corminboeuf
Journal of the American Chemical Society 2024, 146, 15806-15814. [Link][ChemRxiv]
233. Benchmarking Machine-readable Vectors of Chemical Reactions on Computed Activation Barriers
Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf
Digital Discovery 2024, 3, 932-943. [Link][ChemRxiv]
232. From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials
Frédéric Célerse, Matthew D. Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clemence Corminboeuf
Journal of Chemical Information and Modeling 2024, 64, 1201-1212. [Link][ChemRxiv]
231. A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as Primary Target
Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Lucien Brey, Alexander Makaveev, Clemence Corminboeuf
Chemical Science 2024, 15, 3640-3660. [Link][ChemRxiv]
230. SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations
Ksenia R. Briling, Yannick Calvino Alonso, Alberto Fabrizio, Clemence Corminboeuf
Journal of Chemical Theory and Computation 2024, 20, 1108-1117. [Link][arXiv]
229. Enhanced Inverted Singlet-Triplet Gaps in Azaphenalenes and Non-alternant Hydrocarbons
Marc H. Garner, J. Terence Blaskovits, Clemence Corminboeuf
Chemical Communications 2024, 60, 2070-2073. [Link][ChemRxiv]
228. Data-Driven Discovery of Organic Electronic Materials enabled by Hybrid Top-Down/Bottom-Up Design
J. Terence Blaskovits, Ruben Laplaza, Sergi Vela, Clemence Corminboeuf
Advanced Materials 2024, 36, 2305602. [Link][ChemRxiv]
2023
227. Reply to Comment on ‘Physics-based Representations for Machine Learning Properties of Chemical Reactions’
Puck van Gerwen, Matthew D. Wodrich, Ruben Laplaza, Clemence Corminboeuf
Machine Learning: Science and Technology 2023, 4, 048002. [Link]
226. Double-bond Delocalization in Non-alternant Hydrocarbons Induces Inverted Singlet-Triplet Gaps
Marc H. Garner, J. Terence Blaskovits, Clemence Corminboeuf
Chemical Science 2023, 14, 10458-10466. [Link][ChemRxiv]
225. The Fundamental Relation between Electrohelicity and Molecular Optical Activity
Marc H. Garner, Clemence Corminboeuf
Physical Chemistry Chemical Physics 2023, 25, 15200-15208. [Link][ChemRxiv]
224. Toward in silico Catalyst Optimization
Matthew D. Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf
Chimia 2023, 77, 139-143. [Link]
223. Genetic Algorithms for the Discovery of Homogeneous Catalysts
Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Ruben Laplaza, Clemence Corminboeuf
Chimia 2023, 77, 39-47. [Link]
222. Symmetry-Induced Singlet-Triplet Inversions in Non-Alternant Hydrocarbons
J. Terence Blaskovits, Marc H. Garner, Clemence Corminboeuf
Angewandte Chemie International Edition 2023, 62, e2022181156. [Link]
221. Theory-Guided Development of Homogeneous Catalysts for the Reduction of CO2 to Formate, Formaldehyde, and Methanol Derivatives
Hanna H. Cramer, Shubhajit Das, Matthew D. Wodrich, Clemence Corminboeuf, Christophe Werlé, Walter Leitner
Chemical Science 2023, 14, 2799-2807. [Link]
2022
220. Mechanical Acceleration of Ester Bond Hydrolysis in Polymers
Jian Wang, Xiaobin Gao, Alice Boario, Frédéric Célerse, Clemence Corminboeuf, Harm-Anton Klok
Macromolecules 2022, 55, 10145-10152. [Link]
219. OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts
Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio, Clemence Corminboeuf
Chemical Science 2022, 13, 13782-13794. [Link]
218. Helical Versus Linear Jahn-Teller Distortions in Allene and Spiropentadiene Radical Cations
Marc Garner, Ruben Laplaza, Clemence Corminboeuf
Physical Chemistry Chemical Physics 2022, 24, 26134-26143. [Link]
217. Design of Frustrated Lewis Pair Catalysts for Direct Hydrogenation of CO2
Shubhajit Das, Roland C. Turnell-Ritson, Paul J. Dyson, Clemence Corminboeuf
Angewandte Chemie International Edition 2022, 61, e202208987. [Link]
216. Physics-based Representations for Machine Learning Properties of Chemical Reactions
Puck van Gerwen, Alberto Fabrizio, Matthew D. Wodrich, Clemence Corminboeuf
Machine Learning: Science and Technology 2022, 3, 045005. [Link]
215. cell2mol: Encoding Chemistry to Interpret Crystallographic Data
Sergi Vela, Ruben Laplaza, Yuri Cho, Clemence Corminboeuf
npj Computational Materials 2022, 8, 188. [Link]
214. Metric Learning for Kernel Ridge Regression: Assessment of Molecular Similarity
Raimon Fabregat, Puck van Gerwen, Matthieu Heberle, Friedrich Eisenbrand, Clemence Corminboeuf
Machine Learning: Science and Technology 2022, 3, 035015. [Link]
213. Constructing and Interpreting Volcano Plots and Activity Maps to Navigate Homogenous Catalyst Landscapes
Ruben Laplaza, Shubhajit Das, Matthew D. Wodrich, Clemence Corminboeuf
Nature Protocols 2022, 17, 2550-2569 [Link]
212. Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement
Guoqiang Yang, Hua Wu, Simone Gallarati, Clemence Corminboeuf, Qian Wang, Jieping Zhu
Journal of the American Chemical Society 2022, 144, 14047-14052. [Link]
211. How Robust is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?
Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Theo Jaffrelot Inizan, Clemence Corminboeuf
Journal of Organic Chemistry 2022, 87, 8849-8857. [Link, Open Access]
210. Harvesting the Fragment-Based Nature of Bifunctional Organocatalysts to Enhance their Activity
Simone Gallarati, Ruben Laplaza, Clemence Corminboeuf
Organic Chemistry Frontiers 2022, 9, 4041-4051. [Link]
209. Donor-Acceptor-Donor “Hot Exciton” Triads for High Reverse Intersystem Crossings in OLEDs
Yanan Zhu, Sergi Vela, Hong Meng, Clemence Corminboeuf, Maria Fumanal
Advanced Optical Materials 2022, DOI:10.1002/adom.202200509 [Link, Open Access]
208. The (Not So) Simple Prediction of Enantioselectivity – A Pipeline for High-Fidelity Computations
Ruben Laplaza, Jan-Grimo Sobez, Matthew D. Wodrich, Markus Reiher, Clemence Corminboeuf
Chemical Science 2022, 13, 6858-6864. [Link, Open Access][ChemRxiv]
207. Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes
Takuji Fujii, Simone Gallarati, Clemence Corminboeuf, Qian Wang, Jieping Zhu
Journal of the American Chemical Society 2022, 144, 8920-8926. [Link]
206. Mapping Catalyst-Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions
Matthew D. Wodrich, Miyeon Chang, Simone Gallarati, Lukasz Woźniak, Nicolai Cramer, Clemence Corminboeuf
Chemistry – A European Journal 2022, 28, e202200399 [Link, Open Access]
205. Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clemence Corminboeuf
Angewandte Chemie International Edition 2022, 61, e202202727 [Link, Open Access]
204. Optimizing the Thermodynamics and Kinetics of the Triplet-Pair Dissociation in Donor-Acceptor Copolymers for Intramolecular Singlet Fission
Maria Fumanal, Clemence Corminboeuf
Chemistry of Materials 2022, 34, 4115-4121. [Link, Open Access]
203. Assessing the Persistence of Chalcogen Bonds in Solution with Neural Network Potentials
Veronika Juraskova, Frederic Celerse, Ruben Laplaza, Clemence Corminboeuf
Journal of Chemical Physics 2022, 156, 154112. [Link][arXiv]
202. SPAHM: The Spectrum of Approximated Hamiltonian Matrices Representations
Alberto Fabrizio, Ksenia R. Briling, Clemence Corminboeuf
Digital Discovery 2022, 1, 286-294. [Link] [arXiv]
201. Machine Intelligence for Chemical Reaction Space
Philippe Schwaller, Alain C. Vaucher, Ruben Laplaza, Charlotte Bunne, Andreas Krause, Clemence Corminboeuf, Teodoro Laino
WIREs: Computational Molecular Science 2022, DOI:10.1002/wcms.1604. [Link, Open Access]
200. Genetic Optimization of Homogeneous Catalysts
Ruben Laplaza, Simone Gallarati, Clemence Corminboeuf
Chemistry – Methods 2022, 2, e202100107. [Link, Open Access]
199. Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides
Raimon Fabregat, Alberto Fabrizio, Edgar A. Engel, Benjamin Meyer, Veronika Juraskova, Michele Ceriotti, Clemence Corminboeuf
Journal of Chemical Theory and Computation 2022, 18, 1467-1479. [Link, Open Access]
198. Heteroatom Oxidation Controls Singlet-Triplet Energy Splitting in Singlet Fission Building Blocks
J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Yuri Cho, Clemence Corminboeuf
Chemical Communications 2022, 58, 1338-1341. [Link]
197. Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots
Shubhajit Das, Bart De Tobel, Mercedes Alonso, Clemence Corminboeuf
Topics in Catalysis 2022, 65, 289-295. [Link, Open Access]
2021
196. Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?
Matthew D. Wodrich, Clemence Corminboeuf
Helvetica Chimica Acta 2021, 104, e2100134. [Link, Open Access]
195. Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?
J. Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Hélène Wu, Clemence Corminboeuf
Journal of Physical Chemistry C 2021, 125, 17355-17362. [Link, Open Access][ChemRxiv]
194. Pushing the Limits of the Donor-Acceptor Copolymer Strategy for Intramolecular Singlet Fission
Maria Fumanal, Clemence Corminboeuf
Journal of Physical Chemistry Letters 2021, 12, 7270-7277. [Link, Open Access]
193. Impact of Quantum-Chemical Metrics on the Machine Learning Prediction of Electron Density
Ksenia R. Briling, Alberto Fabrizio, Clemence Corminboeuf
Journal of Chemical Physics 2021, 155, 024107. [Link] [Green Access][arXiv]
192. Tuning the π-Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study
Zhaowen Dong, J. Terence Blaskovits, Farzaneh Fadaei-Tirani, Rosario Scopelliti, Andrzej Sienkiewicz, Clemence Corminboeuf, Kay Severin
Chemistry – A European Journal 2021, 27, 111983-11988. [Link, Open Access]
191. Learning the Exciton Properties of Azo-dyes
Sergi Vela, Alberto Fabrizio, Ksenia R. Briling, Clemence Corminboeuf
Journal of Physical Chemistry Letters 2021, 12, 5957-5962. [Link, Open Access]
190. Helical Electronic Transitions of Spiroconjugated Molecules
Marc H. Garner, Clemence Corminboeuf
Chemical Communications 2021, 57, 6408-6411. [Link][ChemRxiv]
189. Reaction-Based Machine Learning Representations for Predicting the Enantioselectivity of Organocatalysts
Simone Gallarati, Raimon Fabregat, Ruben Laplaza, Sinjini Bhattacharjee, Matthew D. Wodrich, Clemence Corminboeuf
Chemical Science 2021, 12, 6879-6889. [Link, Open Access]
188. Identifying the Trade-off Between Intramolecular Singlet Requirements in Donor-Acceptor Copolymers
J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Raimon Fabregat, Clemence Corminboeuf
Chemistry of Materials 2021, 33, 2567- 2575. [Link, Open Access][ChemRxiv]
187. Catalytic Hydrocracking of Synthetic Polymers into Grid-Compatible Gas Streams
Wei-Tse Lee, Felix D. Bobbink, Antoine P. Van Muyden, Kun-Han Lin, Clemence Corminboeuf, Reza R. Zamani, Paul J. Dyson
Cell Reports Physical Science 2021, 2, 100332. [Link]
186. The Genesis of Molecular Volcano Plots
Matthew D. Wodrich, Boodsarin Sawatlon, Michael Busch, Clemence Corminboeuf
Accounts of Chemical Research 2021, 54, 1107-1117. [Link, Open Access]
185. Structure-Property Relationships in Bithiophenes with Hydrogen-Bonded Substituents
Bilal Özen, Farzaneh Fadaei Tirani, Kurt Schenk, Kun-Han Lin, Rosario Scopelliti, Clemence Corminboeuf, Holger Frauenrath
Chemistry – A European Journal 2021, 27, 3348-3360. [Link, Open Access]
184. Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain
Sergi Vela, Alan Scheidegger, Raimon Fabregat, Clemence Corminboeuf
Chemistry – A European Journal 2021, 27, 419-426. [Link, Open Access]
2020
183. FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors
Kun-Han Lin, Clemence Corminboeuf
Journal of Physical Chemistry A 2020, 124, 10624-10634. [Link, Open Access]
182. Learning On-Top: Regressing the On-Top Pair Density for Real-Space Visualization of Electron Correlation
Alberto Fabrizio, Ksenia R. Briling, David D. Giradier, Clemence Corminboeuf
Journal of Chemical Physics 2020, 153, 204111. [Link][arXiv][Green Access]
181. Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers
Maria Fumanal, Clemence Corminboeuf
Journal of Physical Chemistry Letters 2020, 11, 9788-9794. [Link, Open Access]
180. Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers
Sanghyun Park, Cristina Roldán-Carmona, Kyung Taek Cho, Marius Franckevicius, Hobeom Kim, Hiroyuke Kanda, Nikita Drigo, Kun-Han Lin, Mingyuan Pei, Rokas Gegevicius, Hyung Joong Yun, Hoichang Yang, Pascal A. Schouwink, Clemence Corminboeuf, Abdullah A. Asiri, Mohammad Khaja Nazeeruddin
Advanced Science 2020, 7, 2001014. [Link]
179. Correlation Between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes
Marc H. Garner, Clemence Corminboeuf
Organic Letters 2020, 22, 8028-8033. [Link, Open Access][Chemrxiv]
178. Probing Substrate Scope with Molecular Volcanoes
Boodsarin Sawatlon, Matthew D. Wodrich, Clemence Corminboeuf
Organic Letters 2020, 22, 7936-7941. [Link, Open Access]
177. Optical Gap and Fundamental Gap of Oligoynes and Carbyne
Johannes Zirzlmeier, Stephen Schrettl, Jan C. Brauer, Emmanuel Contal, Laurent Vannay, Éric Brémond, Eike Jahnke, Dirk M. Guldi, Clemence Corminboeuf, Rik R. Tykwinski, Holger Frauenrath
Nature Communications 2020, 11, 4797. [Link, Open Access]
176. Data-Powered Augmented Volcano Plots for Homogeneous Catalysis
Matthew D. Wodrich, Alberto Fabrizio, Benjamin Meyer, Clemence Corminboeuf
Chemical Science 2020, 11, 12070-12080. [Link, Open Access]
175. Optical Absorption Properties of Metal-Organic Frameworks: Solid State versus Molecular Perspective
Maria Fumanal, Clemence Corminboeuf, Berend Smit, Ivano Tavernelli
Physical Chemistry Chemical Physics 2020, 22, 19512-19521. [Link]
174. The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes
Sergi Vela, Clemence Corminboeuf
Chemistry – A European Journal 2020, 26, 14724-14729. [Link, Open Access][Chemrxiv]
173. Designing Singlet Fission Candidates from Donor-Acceptor Copolymers
J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Clemence Corminboeuf
Chemistry of Materials 2020, 32, 6515-6524. [Link, Open Access][Chemrxiv]
172. Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol
Kevin Rossi, Veronika Juraskova, Raphael Wischert, Laurent Garel, Clemence Corminboeuf, Michele Ceriotti
Journal of Chemical Theory and Computation 2020, 16, 5139-5149. [Link, Open Access]
171. Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl-Ether Cleavage
Manuel Cordova, Matthew D. Wodrich, Benjamin Meyer, Boodsarin Sawatlon, Clemence Corminboeuf
ACS Catalysis 2020, 10, 7021-7031. [Link, Open Access]
170. Direct Observation of Aggregation-Induced Emission Mechanism
Jianxin Guan, Antonio Prlj, Rong Wei, Jie Ping, Kun-Han Lin, Jitian Liu, Han Han, Zhihao Yu, Clemence Corminboeuf, Dahui Zhao, Junrong Zheng
Angewandte Chemie International Edition 2020, 59, 14903-14909. [Link]
169. FB-REDA: Fragment-Based Decomposition Analysis of the Reorganization Energy for Organic Semiconductors
Kun-Han Lin, Clemence Corminboeuf
Physical Chemistry Chemical Physics 2020, 22, 11881-11890. [Link]
168. Crystallization and OFET Performance of a Hydrogen-Bonded Quaterthiophene
Jan Gebers, Bilal Ösen, Lucia Hartmann, Michel Schaer, Stéphane Suarez, Philippe Bugnon, Rosario Scopelliti, Hans-Georg Steinrück, Oleg Konovalov, Andreas Magerl, Martin Brinkmann, Riccardo Petraglia, Piotr de Silva, Clemence Corminboeuf, Holger Frauenrath
Chemistry – A European Journal 2020, 26, 10265-10275. [Link]
167. Balancing DFT Interaction Energies in Charged Dimer Precursors to Organic Semiconductors
Alberto Fabrizio, Riccardo Petraglia, Clemence Corminboeuf
Journal of Chemical Theory and Computation 2020, 16, 3530-3542. [Link, Open Access] [Chemrxiv]
166. Hamiltonian-Resevoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
Raimon Fabregat, Alberto Fabrizio, Benjamin Meyer, Daniel Hollas, Clemence Corminboeuf
Journal of Chemical Theory and Computation 2020, 16, 3084-3094. [Link, Open Access]
165. Machine Learning Models of the Energy Curvature versus Particle Number for Optimal Tuning of Long-Range Corrected Functionals
Alberto Fabrizio, Benjamin Meyer, Clemence Corminboeuf
Journal of Chemical Physics 2020, 152, 154103. [Link, Open Access]
164. Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity
Alberto Fabrizio, Ksenia Briling, Andrea Grisafi, Clemence Corminboeuf
CHIMIA 2020, 74, 232-236. [Link, Open Access]
163. Doped but Stable: Spirobisacridine Hole Transporting Materials for Hysteresis-Free and Stable Perovskite Solar Cells
Nikita Drigo, Cristina Roldan-Carmona, Marius Franckevicius, Kun-Han Lin, Rokas Gegevicius, Hobeom Kim, Pascal A. Schouwink, Albertus A. Sutanto, Selina Olthof, Muhammad Sohail, Klaus Meerholz, Vidmantas Gulbinas, Clemence Corminboeuf, Sanghyun Paek, Mohammad K. Nazeeruddin
Journal of the American Chemical Society 2020, 142, 1792-1800. [Link]
2019
162. Quantum Chemistry Meets Machine Learning
Alberto Fabrizio, Benjamin Meyer, Raimon Fabregat, Clemence Corminboeuf
CHIMIA 2019, 73, 983-989. [Link]
161. 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
Sebastian Weissenseel, Nikita A. Drigo, Liudmila G. Kudriashova, Markus Schmid, Thomas Morgenstern, Kun-Han Lin, Antonio Prlj, Clemence Corminboeuf, Andreas Sperlich, Wolfgang Brütting, Mohammad Khaja Nazeeruddin, Vladimir Dyakonov
Journal of Physical Chemistry C 2019, 123, 27778-27784. [Link]
160. Insights into Reaction Intermediates to Predict Synthetic Pathways for Shape-Controlled Metal Nanocrystals
Michal Strach, Valeria Mantella, James R. Pankhurst, Pranit Iyengar, Anna Loiudice, Shubhajit Das, Clemence Corminboeuf, Wouter van Beek, Raffaella Buonsanti
Journal of the American Chemical Society 2019, 141, 16312-16322. [Link]
159. Electron Density Learning of Non-Covalent Systems
Alberto Fabrizio, Andrea Grisafi, Benjamin Meyer, Michele Ceriotti, and Clemence Corminboeuf
Chemical Science 2019, 10, 9424-9432. [Link, Open Access] [ChemRxiv]
158. Exploring Chemical Space in the Search for Improved Azoheteroarene-Based Photoswitches
Sergi Vela, Constantin Krüger, and Clemence Corminboeuf
Physical Chemistry Chemical Physics 2019, 21, 20782-20790. [Link] [Green Access][ChemRxiv]
157. Tuning the Structure, Reactivity and Magnetic Communication of Nitride-Bridged Uranium Complexes with the Ancillary Ligands
Chad T. Palumbo, Luciano Barluzzi, Rosario Scopelliti, Ivica Zivkovic, Alberto Fabrizio, Clemence Corminboeuf, and Marinella Mazzanti
Chemical Science 2019, 10, 8840-8849. [Link, Open Access]
156. Dual-Facet Mechanism in Copper Nanocubes for Electrochemical CO2 Reduction into Ethylene
Giulia Mangione, Jianfeng Huang, Rafaella Buonsanti, and Clemence Corminboeuf
Journal of Physical Chemistry Letters 2019, 10, 4259–4265. [Link]
155. Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings
Junzhi Liu, Shantanu Mishra, Carlo A. Pignedoli, Daniele Passerone, José I. Urgel, Alberto Fabrizio, Thorsten G. Lohr, Ji Ma, Hartmut Bomber, Martin Baumgarten, Clemence Corminboeuf, Reinhard Berger, Pascal Ruffieux, Klaus Müllen, Roman Fasel, and Xinliang Feng
Journal of the American Chemical Society 2019, 141, 12011-12020. [Link]
154. Mechanistic Study of the Photo-generation of Hydrogen by Decamethylruthenocene
Michael Diarmaid Scanlon, Lucie Rivier, Pekka Peljo, Sunny Maye, Manuel A. Méndez, Heron Vrubel, Laurent A. C. Vannay, Clemence Corminboeuf, and Hubert H. Girault
Chemistry – A European Journal 2019, 25, 12769-12779. [Link]
153. Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies
Matthew D. Wodrich, Boodsarin Sawatlon, Ephrath Solel, Sebastian Kozuch, and Clemence Corminboeuf
ACS Catalysis 2019, 9, 5716–5725. [Link, Open Access]
152. Synthesis of Aminyl Biradicals by Base-Induced Csp3-Csp3 Coupling of Cationic Dyes
Yizhu Liu, Paul Varava, Alberto Fabrizio, Leonard Y. M. Eymann, Alexander G. Tskhovrebov, Ophelie Marie Planes, Euro Solari, Farzaneh Fadaei Tirani, Rosario Scopelliti, Andrzej Sienkiewicz, Clemence Corminboeuf, and Kay Severin
Chemical Science 2019, 10, 5719–5724. [Link, Open Access]
151. Data Mining the C-C Cross-Coupling Genome
Boodsarin Sawatlon, Matthew D. Wodrich, Benjamin Meyer, Alberto Fabrizio, and Clemence Corminboeuf
ChemCatChem 2019, 11, 4096-4107. [Link, Open Access]
150. Highly-Substituted 1,2,3-Triazolines: A New Class of Solid State Emitters with Electrofluorochromic Behavior
Abdusalom Süleymanov, Albert Ruggi, Ophelia Planes, Anne-Sophie Chauvin, Rosario Scopelliti, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Alberto Fabrizio, Clemence Corminboeuf, and Kay Severin
Chemistry – A European Journal 2019, 25, 6718–6721. [Link]
149. Conceptual Framework of Organic Electronics
Ganna Gryn’ova and Clemence Corminboeuf
CHIMIA 2019, 73, 245–251. [Link, Open Access]
148. Charting a Course for Chemistry (Feature)
Alán Aspuru-Guzik, Mu-Hyun Baik, Shankar Balasubramanian, Rahul Banerjee, Suzanne Bart, Nadine Borduas-Dedekind, Sukbok Chang, Peng Chen, Clemence Corminboeuf, François-Xavier Coudert, Leroy Cronin, Cathleen Crudden, Tanja Cuk, Abigail G. Doyle, Chunhai Fan, Xinliang Feng, Danna Freedman, Shuhei Furukawa, Suhrit Ghosh, Frank Glorius, Malika Jeffries-EL, Nathalie Katsonis, Ang Li, Sara Snogerup Linse, Silvia Marchesan, Nuno Maulide, Anat Milo, Alison R. H. Narayan, Panče Naumov, Cristina Nevado, Tebello Nyokong, Rosa Palacin, Marc Reid, Carol Robinson, Gregory Robinson, Richmond Sarpong, Corinna Schindler, Gabriela S. Schlau-Cohen, Timothy W. Schmidt, Roberta Sessoli, Yang Shao-Horn, Hanadi Sleiman, John Sutherland, Annette Taylor, Akif Tezcan, Mariola Tortosa, Aron Walsh, Allan J. B. Watson, Bert M. Weckhuysen, Emily Weiss, Daniela Wilson, Vivian W.-W. Yam, Xueming Yang, Jackie Y. Ying, Tehshik Yoon, Shu-Li You, Aldo J. G. Zarbin, and Hua Zhang
Nature Chemistry 2019, 11, 286–294. [Link]
147. DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals under Pressure
Benjamin Meyer, Senja Barthel, Amber Mace, Laurent Vannay, Benoit Guillot, Berend Smit, and Clemence Corminboeuf
Journal of Physical Chemistry Letters 2019, 10, 1482–1488. [Link, Open Access]
146. Mechanisms of Fluorescence Quenching in Prototypical Aggregation-Induced Emission Systems: Excited State Dynamics with TD-DFTB
Thierry Tran, Antonio Prlj, Kun-Han Lin, Daniel Hollas, and Clemence Corminboeuf
Physical Chemistry Chemical Physics 2019, 21, 9026–9035. [Link]
145. Multi-arm and Substituent Effects on Charge Transport of Organic Hole Transport Materials
Kun-Han Lin, Antonio Prlj, Liang Yao, Nikita Drigo, Han-Hee Cho, Mohammad Khaja Nazeeruddin, Kevin Sivula, and Clemence Corminboeuf
Chemistry of Materials 2019, 31, 6605–6614. [Link] [Green Access]
144. An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction
Fang Song, Michael M. Busch, Benedikt Lassalle-Kaiser, Chia-Shuo Hsu, Elitsa Petkucheva, Michael Bensimon, Hao Ming Chen, Clemence Corminboeuf, and Xile Hu
ACS Central Science 2019, 5, 558–568. [Link, Open Access]
143. 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 2019, 236, 214–223. [Link to article]
142. The Influence of External Electric Fields on Charge Reorganization Energy in Organic Semiconductors
Weicong Huang, Hu Shi, Hongguang Liu, and Clemence Corminboeuf
Chemical Communications 2019, 55, 2384–2387. [Link to article]
141. Topology-Driven Single-Molecule Conductance of Carbon Nanothreads
Ganna Gryn’ova and Clemence Corminboeuf
Journal of Physical Chemistry Letters 2019, 10, 825–830. [Link to article][Green Access]
140. 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 2019, 11, 154–160. [Link to article]
139. Transferable Machine-Learning Model of the Electron Density
Andrea Grisafi, Alberto Fabrizio, Benjamin Meyer, David M. Wilkens, Clemence Corminboeuf, and Michele Ceriotti
ACS Central Science 2019, 5, 57–64. [Link to article, Open Access]
2018
138. Unraveling Metal/Pincer Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formate
Boodsarin Sawatlon, Matthew D. Wodrich, and Clemence Corminboeuf
Organometallics 2018, 37, 4568–4575. [Link to article][Green Access]
137. 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, 140, 16370–16386. [Link to article, Open Access]
136. 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]
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][Green Access]
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 2018, 9, 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 2018, 122, 12404–12412. [Link to article]
129. Noncovalent Molecular Electronics
Ganna Gryn’ova and Clemence Corminboeuf
Journal of Physical Chemistry Letters 2018, 9, 2298–2304. [Link to article, Open Access]
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 2018, 14, 2370–2379. [Link to article][Green Access]
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 2018, 10, 1592–1597. [Link to article][Green Access]
126. On the Generality of Molecular Volcano Plots
Matthew D. Wodrich, Boodsarin Sawatlon, Michael Busch and Clemence Corminboeuf
ChemCatChem 2018, 10, 1586–1591. [Link to article][Green Access]
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 2018, 6, 960–965. [Link to article][Green Access]
124. How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?
Alberto Fabrizio and Clemence Corminboeuf
Journal of Physical Chemistry Letters 2018, 9, 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 2017, 19, 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 2017, 8, 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 2017, 121, 21729–21739. [Link to article][Green Access]
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, Open Access] [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][Green Access]
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][Green Access]
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][Green Access]
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][Green Access]
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][Green Access]
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][Green Access]
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 Access]
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, and 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]