Abstract
Using machine-learning potentials with ab initio accuracy, molecular dynamics simulations predict a diversity of structures for lithium halogen salts dissolved in tetrahydrofuran – from more compact LiCl, to more dispersed LiI.
- Title
- Morphology of lithium halides in tetrahydrofuran from molecular dynamics with machine learning potentials
- Creators - without role
- Marinella de Giovanetti - University of OsloSondre Hilmar Hopen Eliasson - Hylleraas Centre for Quantum Molecular SciencesSigbjørn Løland Bore - University of OsloOdile Eisenstein - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGMMichele Cascella - University of Oslo
- Publication Details
- Chemical Science, Vol.15(48), pp.20355-20364
- Identifiers
- 9946550609311
- Academic Unit
- Institut Charles Gerhardt Montpellier - ICGM
- Language
- English
- Resource Type
- Journal article
- Local Fields
- hal-04848583