205 citations
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physics.chem-ph2024★ 17 cited
Effect of ion structure on the physicochemical properties and gas absorption of surface active ionic liquids
Jocasta Ávila, Daniel Lozano-Martín, Mirella Simões Santos +5
Surface active ionic liquids (SAILs) combine useful characteristics of both ionic liquids (ILs) and surfactants, hence are promising candidates for a wide range of applications. Ho…
physics.chem-ph2024★ 5 cited
Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
Filip Cernatic, Emmanuel Fromager, Saad Yalouz
In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (…