32 citations · 34 across the 10 of their papers we have counts for
10 papers
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
Linn Evenseth, Kamil Galewski, Witold Jarnicki +6
We present a computational platform for modeling chemical reactions in complex molecular environments, focused on ligand-protein binding in drug discovery. The platform implements…
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…
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…
Fully Atomistic Modeling of Realistic Plasmonic Materials: Assessing the Performance of Iterative Solvers
Piero Lafiosca, Tommaso Giovannini, Michele Benzi +1
The fully atomistic modeling of real-size plasmonic nanostructures is computationally demanding, therefore most calculations are limited to small-to-medium sized systems. However,…