2 citations · 3 across the 12 of their papers we have counts for
8 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…
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…
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
Francesco Mazza, Marco Trinari, Chiara Sepali +1
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. The…
Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini +1
We present a multiscale quantum mechanics/classical (QM/MM) approach for modeling surface-enhanced infrared absorption (SEIRA) spectra of molecules adsorbed on plasmonic nanostruct…
Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
Chiara Sepali, Piero Lafiosca, Linda Goletto +2
Polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approaches based on fluctuating charges and dipoles (QM/FQ(F)) are formulated within the state-specific Vertical Excita…
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics
Pablo Grobas Illobre, Piero Lafiosca, Luca Bonatti +2
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticl…
Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach
Chiara Sepali, Linda Goletto, Piero Lafiosca +3
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force fie…