Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces. - Bastien Belzunces; Sophie Hoyau; Magali Benoit; Nathalie Tarrat; Fabienne Bessac (J. Comput. Chem., 2017)

Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene. - Mathias Rapacioli; Nathalie Tarrat (Comput., 2022)

IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules. - William Margerit; Antoine Charpentier; Cathy Maugis-Rabusseau; Johann Christian Schön; Nathalie Tarrat; Juan Cortés (Algorithms, 2023)

Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates. - Valentin Milia; Nathalie Tarrat; Christophe Zanon; Juan Cortés; Mathias Rapacioli (J. Chem. Inf. Model., 2024)