145 citations · 579 across the 30 of their papers we have counts for
30 papers
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…
Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents
S. Gomez, U. Ali, A. Muroni +3
Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their sele…
Restoring the Conical Intersection Topology using Convex Density Functional Theory
Federico Rossi, Tommaso Giovannini, Henrik Koch
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally chall…
Beyond the Quantum Picture: The Electrodynamic Origin of Chiral Nanoplasmonics
Vasil Saroka, Lorenzo Cupellini, Nicolò Maccaferri +2
Chiral plasmonic nanostructures are rapidly emerging as ideal substrates for enantioselective sensing, chiral near-field engineering, and plasmon-assisted catalysis, owing to their…
Multilevel DFT Response Theory
Alberto Barlini, Julien Bloino, Henrik Koch +1
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework.…
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…
Layered Bimetal Nanoporous Platforms for SERS Sensing
Yanqiu Zou, Anastasiia Sapunova, Tommaso Giovannini +15
Nanoporous metals are extensively investigated as platforms for applications in plasmonics. They present high surface areas and strong local electric fields that can be tuned at di…
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…
Ultrafast interband transitions in nanoporous gold metamaterial
Tlek Tapani, Jonas M. Pettersson, Nils Henriksson +9
Nanoporous metals have emerged as promising functional architectures due to their tunable optical and electronic properties, high surface areas, and versatile use in real-life appl…
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…
Linear Response Properties of Solvated Systems: A Computational Study
Linda Goletto, Sara Gómez, Josefine H. Andersen +2
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantu…
Assessing the Quality of QM/MM Approaches to Describe Vacuo-to-water Solvatochromic Shifts
Luca Nicoli, Tommaso Giovannini, Chiara Cappelli
The performance of different Quantum Mechanics/Molecular Mechanics embedding models to compute vacuo-to-water solvatochromic shifts are investigated. In particular, both non-polari…
Strong coupling in chiral cavities: nonperturbative framework for enantiomer discrimination
Rosario R. Riso, Laura Grazioli, Enrico Ronca +2
The development of efficient techniques to distinguish mirror images of chiral molecules (enantiomers) is very important in both chemistry and physics. Enantiomers share most molec…
Strong coupling between localized surface plasmons and molecules by coupled cluster theory
Jacopo Fregoni, Tor S. Haugland, Silvio Pipolo +3
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong int…
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,…
Combining Multilevel Hartree Fock and Multilevel Coupled Cluster with Molecular Mechanics: a Study of Electronic Excitations in Solutions
Linda Goletto, Tommaso Giovannini, Sarai D. Folkestad +1
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, suc…
Multilevel Density Functional Theory
Gioia Marrazzini, Tommaso Giovannini, Marco Scavino +3
We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active an…
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
Tommaso Giovannini, Henrik Koch
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conj…