81 citations · 233 across the 18 of their papers we have counts for
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physics.chem-ph2024★ 1 cited
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica Martinez, Xuecheng Shao +4
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsyste…
physics.chem-ph2024★ 1 cited
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
Jessica A. Martinez B., Matteo De Santis, Michele Pavanello +2
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with…