Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Information and Modeling Année : 2020

Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model

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Chimie
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hal-04038292 , version 1 (28-05-2024)

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Juan José Gamboa-Carballo, Anthuan Ferino-Pérez, Vijay Kumar Rana, Joëlle Levalois-Grützmacher, Sarra Gaspard, et al.. Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model. Journal of Chemical Information and Modeling, 2020, 60 (4), pp.2115-2125. ⟨10.1021/acs.jcim.9b01064⟩. ⟨hal-04038292⟩
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