2 citations · 3 across the 12 of their papers we have counts for
3 papers · 1 filter
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…
Strong light-matter interactions in hybrid polaritonic systems
Ben Johns, Andrea Schirato, Federico Toffoletti +12
Strong light-matter coupling gives rise to polaritons - hybrid excitations whose mixed photonic and matter character enables control over optical, electronic and chemical propertie…
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…