2 citations · 3 across the 12 of their papers we have counts for
13 papers
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…
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…
plasmonX: an Open-Source Code for Nanoplasmonics
Tommaso Giovannini, Pablo Grobas Illobre, Piero Lafiosca +4
We present the first public release of plasmonX, a novel open-source code for simulating the plasmonic response of complex nanostructures. The code supports both fully atomistic an…
Quantum Dynamics of Dissipative Polarizable Media
Frank Ernesto Quintela Rodriguez, Piero Lafiosca, Tommaso Giovannini +1
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative…
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…
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles
Luca Nicoli, Sveva Sodomaco, Piero Lafiosca +2
A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coup…
Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics
Piero Lafiosca, Luca Nicoli, Silvio Pipolo +3
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected wit…