50 citations · 291 across the 8 of their papers we have counts for
8 papers
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…
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,…
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…
Graphene Plasmonics: a Novel Fully Atomistic Approach for Realistic Structures
Tommaso Giovannini, Luca Bonatti, Marco Polini +1
We demonstrate that the plasmonic properties of realistic graphene and graphene-based materials can effectively and accurately be modeled by a novel, fully atomistic, yet classical…
On the Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
Tommaso Giovannini, Laura Grazioli, Matteo Ambrosetti +1
The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ (J. Chem. Theory Comput. 2019, 15, 2233-2245), is extended to the evaluatio…
Electronic Transitions for a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear Response Regimes
Tommaso Giovannini, Rosario Roberto Riso, Matteo Ambrosetti +2
Fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of…
A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics
Tommaso Giovannini, Marta Rosa, Stefano Corni +1
The description of optical properties of subnanometer junctions is particularly challenging. Purely classical approaches fail, because the quantum nature of electrons needs to be c…
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions
Roberto Di Remigio, Tommaso Giovannini, Matteo Ambrosetti +2
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the co…