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Theoretical and Computational Chemistry

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Frédéric Guégan

3 results in Authors: Frédéric Guégan

Theoretical and Computational Chemistry

Understanding Chemical Selectivity Through Well Selected Excited States

Frédéric Guégan, Thomas Pigeon, Frank de Proft, Vincent Tognetti, Laurent Joubert, Henry Chermette, Paul W. Ayers, Dominique Luneau, Christophe Morell

Version 1 posted 23 October 2019

943

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Theoretical and Computational Chemistry

Predicted High-Energy Density MN8 Containing Anionic 18-crown-6 Ring-based Polynitrogen Monolayers Acting as Cryptand

Sylvain Pitié, Busheng Wang, Frédéric Guégan, Gilles Frapper

Version 1 posted 26 December 2023

257

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1

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Theoretical and Computational Chemistry

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

Oscar Gayraud, Bastien Courbière, Frédéric Guégan

Version 2 posted 26 April 2024

338

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