Sfoglia per Autore
Real time propagation of the exact two component time-dependent density functional theory
2016-01-01 Goings, Joshua J.; Kasper, Joseph M.; Egidi, Franco; Sun, Shichao; Li, Xiaosong
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
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems
2017-01-01 Giovannini, Tommaso; Olszowka, MARTA KINGA; Egidi, Franco; Cheeseman, James R; Scalmani, Giovanni; Cappelli, Chiara
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
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
2017-01-01 Egidi, Franco; Sun, Shichao; Goings, Joshua J.; Scalmani, Giovanni; Frisch, Michael J.; Li, Xiaosong
Current development of noncollinear electronic structure theory
2018-01-01 Goings, Joshua J.; Egidi, Franco; Li, Xiaosong
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
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study
2018-01-01 Egidi, Franco; LO GERFO, Giulia; Macchiagodena, Marina; Cappelli, Chiara
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
Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable
2019-01-01 Fusè, Marco; Egidi, Franco; Bloino, Julien
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling
2019-01-01 Giovannini, Tommaso; Macchiagodena, Marina; Ambrosetti, Matteo; Puglisi, Alessandra; Lafiosca, Piero; Lo Gerfo, Giulia; Egidi, Franco; Cappelli, Chiara
Molecular spectroscopy of aqueous solutions: a theoretical perspective
2020-01-01 Giovannini, Tommaso; Egidi, Franco; Cappelli, Chiara
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems
2020-01-01 Giovannini, T.; Egidi, F.; Cappelli, C.
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
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
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.
Multilevel Density Functional Theory
2021-01-01 Marrazzini, Gioia; Giovannini, Tommaso; Scavino, Marco; Egidi, Franco; Cappelli, Chiara; Koch, Henrik
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution
2021-01-01 Gómez, Sara; Egidi, Franco; Puglisi, Alessandra; Giovannini, Tommaso; Rossi, Barbara; 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
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated
2022-01-01 Gómez, Sara; Bottari, Cettina; Egidi, Franco; Giovannini, Tommaso; Rossi, Barbara; Cappelli, Chiara
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