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

Oscar Gayraud1,2, Bastien Courbière1,3, Frédéric Guégan1

  • 1Applied Quantum Chemistry Group, E4 Team, IC2MP UMR 7285, Université de Poitiers - CNRS, Poitiers 86073, France. frederic.guegan@univ-poitiers.fr.

Physical Chemistry Chemical Physics : PCCP
|August 5, 2024
PubMed

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