Deliverables Open Research Data Pilot (1) Data Management Plan Creation and submission of a Data Management Plan Publications Peer reviewed articles (19) Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes Author(s): Takuji Fujii, Simone Gallarati, Clemence Corminboeuf, Qian Wang, Jieping Zhu Published in: Journal of American Chemical Society, 2022, ISSN 0002-7863 Publisher: American Chemical Society DOI: 10.1021/jacs.2c03565 Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts Author(s): Simone Gallarati, Raimon Fabregat, Rubén Laplaza, Sinjini Bhattacharjee, Matthew D. Wodrich, Clemence Corminboeuf Published in: Chemical Science, 2021, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d1sc00482d Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation Author(s): Alberto Fabrizio, Ksenia R. Briling, David D. Girardier, Clemence Corminboeuf Published in: The Journal of Chemical Physics, Issue 153/20, 2020, Page(s) 204111, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/5.0033326 How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts? Author(s): Simone Gallarati; Raimon Fabregat; Veronika Juraskova; Theo Jaffrelot Inizan; Clemence Corminboeuf Published in: Journal of Organic Chemistry, Issue 00223263, 2022, Page(s) 8849–8857, ISSN 0022-3263 Publisher: American Chemical Society DOI: 10.1021/acs.joc.1c02991 Learning the Exciton Properties of Azo-dyes Author(s): Sergi Vela, Alberto Fabrizio, Ksenia R. Briling, Clemence Corminboeuf Published in: Journal of Physical Chemistry Letters, Issue 12, 2021, Page(s) 5957-5962, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.1c01425 Assessing the persistence of chalcogen bonds in solution with neural network potentials Author(s): Veronika Juraskova, Frederic Celerse, Ruben Laplaza, Clemence Corminboeuf Published in: Journal of Chemical Physics, Issue 156, 2022, Page(s) 154112, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/5.0085153 Mapping Catalyst-Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions Author(s): Matthew D. Wodrich, Miyeon Chang, Simone Gallarati, Łukasz Woźniak, Nicolai Cramer, Clemence Corminboeuf Published in: Chemistry - A European Journal, 2022, Page(s) e202200399, ISSN 0947-6539 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/chem.202200399 Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity Author(s): Simone Gallarati; Ruben Laplaza; Clemence Corminboeuf Published in: Organic Chemistry Frontiers, Issue 20524110, 2022, Page(s) 4041-4051, ISSN 2052-4110 Publisher: Royal Society of Chemistry DOI: 10.1039/d2qo00550f Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides Author(s): Raimon Fabregat, Alberto Fabrizio, Edgar A. Engel, Benjamin Meyer, Veronika Juraskova, Michele Ceriotti, Clemence Corminboeuf Published in: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.1c00813 OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts Author(s): Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio, Clemence Corminboeuf Published in: Chemical Science, Issue 20416520, 2022, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d2sc04251g Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity Author(s): Alberto Fabrizio, Ksenia Briling, Andrea Grisafi, Clémence Corminboeuf Published in: CHIMIA International Journal for Chemistry, Issue 74/4, 2020, Page(s) 232-236, ISSN 0009-4293 Publisher: Schweizerische Chemische Gedellschaft DOI: 10.2533/chimia.2020.232 Impact of quantum-chemical metrics on the machine learning prediction of electron density Author(s): Ksenia R. Briling, Alberto Fabrizio, Clemence Corminboeuf Published in: The Journal of Chemical Physcics, Issue 155, 2021, Page(s) 024107, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/5.0055393 Hamiltonian-reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry Author(s): Raimon Fabregat, Alberto Fabrizio, Benjamin Meyer, Daniel Hollas, Clémence Corminboeuf Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.0c00100 Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain** Author(s): Sergi Vela, Alan Scheidegger, Raimon Fabregat, Clémence Corminboeuf Published in: Chemistry – A European Journal, Issue 27/1, 2021, Page(s) 419-426, ISSN 0947-6539 Publisher: John Wiley & Sons Ltd. DOI: 10.1002/chem.202003926 Metric learning for kernel ridge regression: assessment of molecular similarity Author(s): Raimon Fabregat; Puck van Gerwen; Matthieu Haeberle; Friedrich Eisenbrand; Clémence Corminboeuf Published in: Machine Learning: Science and Technology, Issue 26322153, 2022, Page(s) 035015, ISSN 2632-2153 Publisher: IOP publishing DOI: 10.1088/2632-2153/ac8e4f Quantum Chemistry Meets Machine Learning Author(s): Alberto Fabrizio, Benjamin Meyer, Raimon Fabregat, Clemence Corminboeuf Published in: CHIMIA International Journal for Chemistry, Issue 73/12, 2019, Page(s) 983-989, ISSN 0009-4293 Publisher: Schweizerische Chemische Gedellschaft DOI: 10.2533/chimia.2019.983 Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor–Acceptor Copolymers Author(s): J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Raimon Fabregat, Clémence Corminboeuf Published in: Chemistry of Materials, Issue 33/7, 2021, Page(s) 2567-2575, ISSN 0897-4756 Publisher: American Chemical Society DOI: 10.1021/acs.chemmater.1c00057 Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials Author(s): Jacob Terence Blaskovits; Kun-Han Lin; Raimon Fabregat; Iwona Swiderska; Helene Wu; Clémence Corminboeuf Published in: Journal of Physical Chemistry C, Issue 1, 2021, Page(s) 7355–17362, ISSN 1932-7455 Publisher: American Chemical Society DOI: 10.1021/acs.jpcc.1c04067 SPAHM: the spectrum of approximated Hamiltonian matrices representations Author(s): Alberto Fabrizio, Ksenia R. Briling, Clemence Corminboeuf Published in: Digital Discovery, 2022, ISSN 2635-098X Publisher: Royal Society of Chemistry DOI: 10.1039/d1dd00050k Searching for OpenAIRE data... 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