Sfoglia per Autore
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects
2019 Cappelli, Chiara; Chandramouli, Balasubramanian; Giovannini, Tommaso; Lafiosca, Piero; Barone, Vincenzo
Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures
2020 Giovannini, Tommaso; Bonatti, Luca; Polini, Marco; Cappelli, Chiara
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
2020 Giovannini, Tommaso; Koch, Henrik
Absorption spectra of xanthines in aqueous solution: A computational study
2020 Gomez, S.; Giovannini, T.; Cappelli, C.
Molecular spectroscopy of aqueous solutions: a theoretical perspective
2020 Giovannini, Tommaso; Egidi, Franco; Cappelli, Chiara
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches
2020 Bonatti, Luca; Gil, Gabriel; Giovannini, Tommaso; Corni, Stefano; Cappelli, Chiara
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study
2020 Skoko, Sulejman; Ambrosetti, Matteo; Giovannini, Tommaso; Cappelli, Chiara
E T1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
2020 Folkestad, S. D.; Kjonstad, E. F.; Myhre, R. H.; Andersen, J. H.; Balbi, A.; Coriani, S.; Giovannini, T.; Goletto, L.; Haugland, T. S.; Hutcheson, A.; Hoyvik, I. -M.; Moitra, T.; Paul, A. C.; Scavino, M.; Skeidsvoll, A. S.; Tveten, H.; Koch, H.
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems
2020 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 Marrazzini, Gioia; Giovannini, Tommaso; Egidi, Franco; Cappelli, Chiara
On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor
2021 Paolino, Marco; Giovannini, Tommaso; Manathunga, Madushanka; Latterini, Loredana; Zampini, Giulia; Pierron, Robin; Léonard, Jérémie; Fusi, Stefania; Giorgi, Gianluca; Giuliani, Germano; Cappelli, Andrea; Cappelli, Chiara; Olivucci, Massimo
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution
2021 Gómez, Sara; Egidi, Franco; Puglisi, Alessandra; Giovannini, Tommaso; Rossi, Barbara; Cappelli, Chiara
A polarizable three-layer frozen density embedding/molecular mechanics approach
2021 Egidi, Franco; Angelico, Sara; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts
2021 Ambrosetti, M.; Skoko, S.; Giovannini, T.; Cappelli, C.
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−
2021 Uribe, L.; Gomez, S.; Giovannini, T.; Egidi, F.; Restrepo, A.
Multilevel Density Functional Theory
2021 Marrazzini, Gioia; Giovannini, Tommaso; Scavino, Marco; Egidi, Franco; Cappelli, Chiara; Koch, Henrik
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures
2021 Lafiosca, Piero; Giovannini, Tommaso; Benzi, Michele; Cappelli, Chiara
Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory
2021 Fregoni, J.; Haugland, T. S.; Pipolo, S.; Giovannini, T.; Koch, H.; Corni, S.
Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions
2021 Goletto, L.; Giovannini, T.; Folkestad, S. D.; Koch, H.
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
2022 Lafiosca, P.; Gomez, S.; Giovannini, T.; Cappelli, C.
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