Pushing Quantum Chemistry by Advancing Photoswitchable Catalysis

Deliverables

Open Research Data Pilot (1)

Data Management Plan

Creation and submission of a Data Management Plan

Publications

Peer reviewed articles (15)

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, 153/20, 2020, Page(s) 204111, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0033326

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, 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, 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

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

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, 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, 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, 27/1, 2021, Page(s) 419-426, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202003926

Quantum Chemistry Meets Machine Learning

Author(s): Alberto Fabrizio, Benjamin Meyer, Raimon Fabregat, Clemence Corminboeuf
Published in: CHIMIA International Journal for Chemistry, 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, 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, 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