145 citations · 579 across the 30 of their papers we have counts for
18 papers · 1 filter
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…
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…
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…
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…
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…
eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods
Sarai D. Folkestad, Eirik F. Kjønstad, Rolf H. Myhre +14
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground…
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…