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Titolo Data di pubblicazione Autore(i) File
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics 1-gen-2024 Bondanza, Mattia; Nottoli, Tommaso; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
QM/AMOEBA description of properties and dynamics of embedded molecules 1-gen-2023 Nottoli, M.; Bondanza, M.; Mazzeo, P.; Cupellini, L.; Curutchet, C.; Loco, D.; Lagardere, L.; Piquemal, J. -P.; Mennucci, B.; Lipparini, F.
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library 1-gen-2022 Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F.
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters 1-gen-2022 Mancini, G.; Fuse, M.; Lipparini, F.; Nottoli, M.; Scalmani, G.; Barone, V.
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone 1-gen-2021 Nottoli, M.; Bondanza, M.; Lipparini, F.; Mennucci, B.
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation 1-gen-2021 Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F.
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain 1-gen-2021 Hashem, S; Macaluso, V; Nottoli, M; Lipparini, F; Cupellini, L; Mennucci, B
Multiscale Models for Light-Driven Processes 1-gen-2021 Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Granucci, Giovanni; Mennucci, Benedetta
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics 1-gen-2021 Macaluso, V.; Hashem, S.; Nottoli, M.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? 1-gen-2020 Bondanza, Mattia; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation 1-gen-2020 Cupellini, Lorenzo; Bondanza, Mattia; Nottoli, Michele; Mennucci, Benedetta
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model 1-gen-2019 Nottoli, M.; Stamm, B.; Scalmani, G.; Lipparini, F.
The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling 1-gen-2019 Cardoso Ramos, Felipe; Nottoli, Michele; Cupellini, Lorenzo; Mennucci, Benedetta
The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria 1-gen-2018 Nottoli, Michele; Jurinovich, Sandro; Cupellini, Lorenzo; Gardiner, Alastair T.; Cogdell, Richard; Mennucci, Benedetta