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physics.chem-ph2026
Multireference Polarizable Embedding for Core-Level Spectroscopy in Aqueous Solution: XPS and XAS of Glycine
Chiara Sepali, Pietro Dal Cin, Alicia Marie Kirk +2
Core-level spectra in solution are governed by the interplay of core-hole relaxation, electron correlation, specific solute--solvent interactions, and environmental polarization. W…
physics.chem-ph2026
DMRG/FQ: a Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges
Matteo Rinaldi, Chiara Sepali, Alicia Marie Kirk +2
We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulatio…