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Catalysis

Working Paper

OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio, Clemence Corminboeuf

Version 1 posted 30 August 2022

615

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Catalysis

Working Paper

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clémence Corminboeuf

Version 2 posted 31 January 2024

427

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Organometallic Chemistry

Review

Toward in silico Catalyst Optimization

Matthew Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf

Version 1 posted 30 December 2022

428

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Theoretical and Computational Chemistry

Working Paper

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Alberto Fabrizio, Riccardo Petraglia, Clemence Corminboeuf

Version 1 posted 11 December 2019

547

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Theoretical and Computational Chemistry

Working Paper

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Jacob Terence Blaskovits, Maria Fumanal, Sergi Vela, Clemence Corminboeuf

Version 2 posted 27 April 2020

864

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Theoretical and Computational Chemistry

Working Paper

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Jacob Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Hélène Wu, Clemence Corminboeuf

Version 1 posted 19 January 2021

375

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Insights into Non-Covalent Interactions with a Machine-Learned Electron Density

Alberto Fabrizio, Andrea Grisafi, Benjamin Meyer, Michele Ceriotti, Clemence Corminboeuf

Version 1 posted 04 June 2019

1,001

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Theoretical and Computational Chemistry

Working Paper

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

Jacob Terence Blaskovits, Maria Fumanal, Sergi Vela, Raimon Fabregat, Clemence Corminboeuf

Version 1 posted 07 December 2020

443

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Physical Chemistry

Working Paper

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Marc H. Garner, Rubén Laplaza, Clemence Corminboeuf

Version 1 posted 29 July 2022

150

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Catalysis

Working Paper

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction

fang song, Michael Busch, Benedikt Lassalle-Kaiser, Chia-Shuo Hsu, Elitsa Petkucheva, Michaël Bensimon, Hao Ming Chen, Clemence Corminboeuf, Xile Hu

Version 1 posted 25 October 2018

1,374

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29 results in Clemence Corminboeuf in Authors: Clemence Corminboeuf

OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Toward in silico Catalyst Optimization

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Insights into Non-Covalent Interactions with a Machine-Learned Electron Density

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

A Bifunctional Iron Nickel Catalyst for the Oxygen Evolution Reaction

29 results in Authors: Clemence Corminboeuf