F
Fabienne Bessac
Researcher at Centre national de la recherche scientifique
Publications - 19
Citations - 295
Fabienne Bessac is an academic researcher from Centre national de la recherche scientifique. The author has contributed to research in topics: Interaction energy & Molecular orbital. The author has an hindex of 8, co-authored 17 publications receiving 239 citations. Previous affiliations of Fabienne Bessac include Paul Sabatier University & École Normale Supérieure.
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Prediction of the fate of organic compounds in the environment from their molecular properties: a review.
Laure Mamy,Dominique Patureau,Enrique Barriuso,Carole Bedos,Fabienne Bessac,Xavier Louchart,Fabrice Martin-Laurent,Cecile Miege,Pierre Benoit +8 more
TL;DR: A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the prediction of the fate of organic compounds in the environment from their molecular properties was done, and the combination of descriptors belonging to different categories led to improve QSAR performances.
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Direct selected multireference configuration interaction calculations for large systems using localized orbitals
TL;DR: A selected multireference configuration interaction method based on a procedure of localization that permits to obtain well localized occupied and virtual orbitals and induces a huge reduction of the CI size and of the computational time.
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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces
TL;DR: The important role of the alkaline earth cations on the adsorption of atrazine on clays is shown, suggesting that the atrazin pesticide retention will be significant in Ca2+‐montmorillonite clays.
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TyPol - a new methodology for organic compounds clustering based on their molecular characteristics and environmental behavior.
Rémi Servien,Rémi Servien,Laure Mamy,Ziang Li,Virginie Rossard,Eric Latrille,Fabienne Bessac,Fabienne Bessac,Dominique Patureau,Pierre Benoit +9 more
TL;DR: The classification of 215 organic compounds inputted in TyPol showed that the combination of some specific molecular descriptors could be related to a particular behavior in the environment, and the robustness of the method was tested and shown to be good.
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Effective group potentials: a powerful tool for hybrid QM/MM methods?
Fabienne Bessac,Fabienne Alary,Yannick Carissan,Jean-Louis Heully,Jean-Pierre Daudey,Romuald Poteau +5 more
TL;DR: In this article, effective group potential (EGP) formalism has been used to solve the problem of QM/MM connectivity in chemical reaction paths, and the results show that the pseudo-Cp in the case of the activation barrier of the following reaction is valid: Cp 2 LnH +H 2 →Cp 2 lnH+HH † (Ln, the elements of the lanthanide series).