SEPALI, Chiara
SEPALI, Chiara
Classe di Scienze
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
2026 Mazza, Francesco; Trinari, Marco; Sepali, Chiara; Cappelli, Chiara
Computational Spectroscopy of Aqueous Solutions : The Underlying Role of Conformational Sampling
2024 Sepali, Chiara; Gomez Maya, Sara; Grifoni, Emanuele; Giovannini, Tommaso; Cappelli, Chiara
Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint
2024 Sepali, Chiara; Skoko, Sulejman; Guglielmero, Luca; Giovannini, Tommaso; Mezzetta, Andrea; D'Andrea, Felicia; Pomelli, Christian Silvio; Guazzelli, Lorenzo; Cappelli, Chiara
DMRG/FQ: a polarizable embedding approach combining density matrix renormalization group and fluctuating charges
2026 Rinaldi, Matteo; Sepali, Chiara; Kirk, Alicia Marie; Amovilli, C.; Cappelli, Chiara
Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution
2023 Sepali, Chiara; Lafiosca, Piero; Gómez, Sara; Giovannini, Tommaso; Cappelli, Chiara
Fully atomistic modeling in computational spectroscopy: tryptophan in aqueous solution as a test case
2025 Trinari, Marco; Sepali, Chiara; Giovannini, Tommaso; Cappelli, Chiara
Fully Polarizable Multiconfigurational Self-Consistent Field/Fluctuating Charges Approach
2024 Sepali, Chiara; Goletto, Linda; Lafiosca, Piero; Rinaldi, Matteo; Giovannini, Tommaso; Cappelli, Chiara
Vertical excitation energies of embedded systems: The vertical excitation model (VEM) within polarizable QM/MM
2026 Sepali, Chiara; Lafiosca, Piero; Goletto, Linda; Giovannini, Tommaso; Cappelli, Chiara