12 papers
Strong light-matter interactions in hybrid polaritonic systems
Ben Johns, Andrea Schirato, Federico Toffoletti +13
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.…
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…