Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates

Valentin Milia (1, 2) , Nathalie Tarrat (3) , Christophe Zanon (4) , Juan Cortés (1) , Mathias Rapacioli (5, 2)

1 LAAS-RIS - Équipe Robotique et InteractionS
2 MAD - Modélisation, Agrégats, Dynamique (LCPQ)
3 CEMES-SINanO - Surfaces, Interfaces et Nano-Objets
4 LAAS-IDEA - Service Informatique : Développement, Exploitation et Assistance
5 LCPQ - Laboratoire de Chimie et Physique Quantiques

Domaines: Chimie théorique et/ou physique; Modélisation et simulation; Robotique [cs.RO]

Valentin Milia, Nathalie Tarrat, Christophe Zanon, Juan Cortés, Mathias Rapacioli. Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates. Journal of Chemical Information and Modeling, 2024, ⟨10.1021/acs.jcim.3c01981⟩. ⟨hal-04517230⟩