Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates - Fédération de recherche « Matière et interactions » Access content directly
Journal Articles Journal of Chemical Information and Modeling Year : 2024

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

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Theoretical and/or physical chemistry Modeling and Simulation Robotics [cs.RO]
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Sunday, September 22, 2024

Juan Cortés  : Connect in order to contact the contributor

https://laas.hal.science/hal-04517230

Submitted on : Friday, March 22, 2024-2:44:14 PM

Last modification on : Thursday, May 2, 2024-1:45:51 PM

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Sunday, September 22, 2024
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hal-04517230 , version 1 (22-03-2024)

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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, 64 (8), pp.3290-3301. ⟨10.1021/acs.jcim.3c01981⟩. ⟨hal-04517230⟩

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