Pushing Quantum Chemistry by Advancing Photoswitchable Catalysis

Project Information

PushQChem

Grant agreement ID: 817977

DOI

10.3030/817977

EC signature date 19 December 2018

Start date 1 October 2019

End date 31 December 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 949 385,00

EU contribution

€ 1 949 385,00

Coordinated by

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Switzerland

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Open Research Data Pilot (1)

Data Management Plan

Creation and submission of a Data Management Plan

Publications

Peer reviewed articles (26)

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

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Author(s): Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence Corminboeuf
Published in: Digital Discovery, 2024, ISSN 2635-098X
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3dd00175j

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

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Author(s): Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Ruben Laplaza, Clemence Corminboeuf
Published in: Chimia, Issue 77, 2023, Page(s) 39-47, ISSN 2673-2424
Publisher: Swiss Chemical Society
DOI: 10.2533/chimia.2023.39

3DReact: Geometric Deep Learning for Chemical Reactions

Author(s): Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Ruben Laplaza, Andreas Krause, Clemence Corminboeuf
Published in: Journal of Chemical Information and Modeling, Issue 64, 2024, Page(s) 5771-5785, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.4c00104

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Author(s): Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Lucien Brey, Alexander Makaveev, Clemence Corminboeuf
Published in: Chemical Science, Issue 15, 2024, Page(s) 3640-3660, ISSN 2041-6539
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3sc06208b

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

SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations

Author(s): Ksenia R. Briling, Yannick Calvino Alonso, Alberto Fabrizio, Clemence Corminboeuf
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 1108-1117, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01040

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

Capturing Dichotomic Solvent Behavior in Solute–Solvent Reactions with Neural Network Potentials

Author(s): Frédéric Célerse, Veronika Juraskova, Shubhajit Das, Matthew D. Wodrich, Clemence Corminboeuf
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 10350-10361, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c01201

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 3, 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

From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials

Author(s): Frédéric Célerse, Matthew D. Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf
Published in: Journal of Chemical Information and Modeling, Issue 64, 2024, Page(s) 1201-1212, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.3c01953

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

Other (1)

Integer linear programming for unsupervised training set selection in molecular machine learning

Author(s): Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza, Ksenia R. Briling, Jan Weinreich, Friedrich Eisenbrand, Clemence Corminboeuf
Published in: 2024
Publisher: Arxiv
DOI: 10.48550/arxiv.2410.16122