EGIDI, FRANCO
EGIDI, FRANCO
Classe di Scienze
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
2014-01-01 Egidi, Franco; Mireia, Segado; Henrik, Koch; Cappelli, Chiara; Barone, Vincenzo
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution
2018-01-01 Egidi, Franco; Giovannini, Tommaso; Del Frate, Gianluca; Lemler, Paul M; Vaccaro, Patrick Henry; Cappelli, Chiara
A polarizable three-layer frozen density embedding/molecular mechanics approach
2021-01-01 Egidi, Franco; Angelico, Sara; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects
2014-01-01 Egidi, Franco; Bloino, JULIEN ROLAND MICHEL; Chiara, Cappelli; Barone, Vincenzo
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
2013-01-01 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated
2022-01-01 Gómez, Sara; Bottari, Cettina; Egidi, Franco; Giovannini, Tommaso; Rossi, Barbara; Cappelli, Chiara
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−
2021-01-01 Uribe, L.; Gomez, S.; Giovannini, T.; Egidi, F.; Restrepo, A.
Binding of SARS-CoV-2 to cell receptors: a tale of molecular evolution
2020-01-01 Gomez, Santiago A; Rojas-Valencia, Natalia; Gomez, Sara; Egidi, Franco; Cappelli, Chiara; Restrepo, Albeiro
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects
2020-01-01 Marrazzini, Gioia; Giovannini, Tommaso; Egidi, Franco; Cappelli, Chiara
Calculation of Molecular Properties in Solution
2015-01-01 Egidi, Franco; Cappelli, Chiara
Computational simulation of vibrationally resolved spectra for spin-forbidden transitions
2018-01-01 Egidi, Franco; Fusè, Marco; Baiardi, Alberto; Bloino, Julien; Li, Xiaosong; Barone, Vincenzo
Current development of noncollinear electronic structure theory
2018-01-01 Goings, Joshua J.; Egidi, Franco; Li, Xiaosong
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
2013-01-01 Egidi, Franco; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures
2016-01-01 Egidi, Franco; Goings, Joshua J.; Frisch, Michael J.; Li, Xiaosong
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route
2017-01-01 Egidi, Franco; Williams-Young, David B.; Baiardi, Alberto; Bloino, Julien; Scalmani, Giovanni; Frisch, Michael J.; Li, Xiaosong; Barone, Vincenzo
General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution
2015-01-01 Benassi, Enrico; Egidi, Franco; Barone, Vincenzo
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool
2015-01-01 Licari, Daniele; Baiardi, Alberto; Biczysko, MALGORZATA AGNIESZKA; Egidi, Franco; Latouche, Camille; Barone, Vincenzo
Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule
2016-01-01 Egidi, Franco; Trani, Fabio; Ballone, Pietro A.; Barone, Vincenzo; Andreoni, Wanda
Molecular spectroscopy of aqueous solutions: a theoretical perspective
2020-01-01 Giovannini, Tommaso; Egidi, Franco; Cappelli, Chiara
Multilevel Density Functional Theory
2021-01-01 Marrazzini, Gioia; Giovannini, Tommaso; Scavino, Marco; Egidi, Franco; Cappelli, Chiara; Koch, Henrik