Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates-Reference-Cited by-同舟云学术

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

Published:2024-03-18 Issue:8 Volume:64 Page:3290-3301
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Milia Valentin¹²^ORCID,Tarrat Nathalie³^ORCID,Zanon Christophe¹^ORCID,Cortés Juan¹^ORCID,Rapacioli Mathias²^ORCID

Affiliation:

1. LAAS-CNRS, Université de Toulouse, CNRS, 31031 Toulouse, France

2. Laboratoire de Chimie et Physique Quantiques LCPQ/FERMI, UMR 5626, Université de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France

3. CEMES, Université de Toulouse, CNRS, 29 Rue Jeanne Marvig, F-31055 Toulouse, France

Funder

Institut des sciences de l'ing?nierie et des syst?mes

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01981

Reference63 articles.

1. Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

2. Paz Borbón, L. O. Computational Studies of Transition Metal Nanoalloys; Springer: Berlin, 2011; pp 15–31.

3. Monte Carlo Methods in Ab Initio Quantum Chemistry

4. Molecular dynamics simulations

5. Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

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