| Polarizable embedding QM/MM: the future gold standard for complex (bio) systems? M Bondanza, M Nottoli, L Cupellini, F Lipparini, B Mennucci Physical Chemistry Chemical Physics 22 (26), 14433-14448, 2020 | 129 | 2020 |
| The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria M Nottoli, S Jurinovich, L Cupellini, AT Gardiner, R Cogdell, B Mennucci Photosynthesis research 137, 215-226, 2018 | 64 | 2018 |
| Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation L Cupellini, M Bondanza, M Nottoli, B Mennucci Biochimica et Biophysica Acta (BBA)-Bioenergetics 1861 (4), 148049, 2020 | 37 | 2020 |
| Multiscale models for light-driven processes M Nottoli, L Cupellini, F Lipparini, G Granucci, B Mennucci Annual Review of Physical Chemistry 72, 489-513, 2021 | 31 | 2021 |
| The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling FC Ramos, M Nottoli, L Cupellini, B Mennucci Chemical Science 10 (42), 9650-9662, 2019 | 31 | 2019 |
| Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA M Nottoli, B Mennucci, F Lipparini Physical Chemistry Chemical Physics 22 (35), 19532-19541, 2020 | 22 | 2020 |
| General formulation of polarizable embedding models and of their coupling M Nottoli, F Lipparini The Journal of Chemical Physics 153 (22), 2020 | 20 | 2020 |
| Quantum calculations in solution of energies, structures, and properties with a domain decomposition polarizable continuum model M Nottoli, B Stamm, G Scalmani, F Lipparini Journal of Chemical Theory and Computation 15 (11), 6061-6073, 2019 | 16 | 2019 |
| An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone M Nottoli, M Bondanza, F Lipparini, B Mennucci The Journal of Chemical Physics 154 (18), 2021 | 12 | 2021 |
| Energy, structures, and response properties with a fully coupled QM/AMOEBA/ddCOSMO implementation M Nottoli, R Nifosì, B Mennucci, F Lipparini Journal of Chemical Theory and Computation 17 (9), 5661-5672, 2021 | 11 | 2021 |
| From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain S Hashem, V Macaluso, M Nottoli, F Lipparini, L Cupellini, B Mennucci Chemical Science 12 (40), 13331-13342, 2021 | 11 | 2021 |
| Ultrafast transient infrared spectroscopy of photoreceptors with polarizable QM/MM dynamics V Macaluso, S Hashem, M Nottoli, F Lipparini, L Cupellini, B Mennucci The Journal of Physical Chemistry B 125 (36), 10282-10292, 2021 | 10 | 2021 |
| Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method A Mikhalev, M Nottoli, B Stamm The Journal of Chemical Physics 157 (11), 2022 | 7 | 2022 |
| Molecular dynamics simulations enforcing nonperiodic boundary conditions: new developments and application to the solvent shifts of nitroxide magnetic parameters G Mancini, M Fusè, F Lipparini, M Nottoli, G Scalmani, V Barone Journal of Chemical Theory and Computation 18 (4), 2479-2493, 2022 | 6 | 2022 |
| QM/AMOEBA description of properties and dynamics of embedded molecules M Nottoli, M Bondanza, P Mazzeo, L Cupellini, C Curutchet, D Loco, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (6), e1674, 2023 | 5 | 2023 |
| A ΔSCF model for excited states within a polarisable embedding M Nottoli, P Mazzeo, F Lipparini, L Cupellini, B Mennucci Molecular Physics 121 (9-10), e2089605, 2023 | 5 | 2023 |
| Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method A Jha, M Nottoli, A Mikhalev, C Quan, B Stamm The Journal of Chemical Physics 158 (10), 2023 | 4 | 2023 |
| Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library M Nottoli, A Mikhalev, B Stamm, F Lipparini The Journal of Physical Chemistry B 126 (43), 8827-8837, 2022 | 4 | 2022 |
| Computation of forces arising from the linear Poisson–Boltzmann method in the domain-decomposition paradigm A Jha, M Nottoli, C Quan, B Stamm arXiv preprint arXiv:2203.00552, 2022 | 2 | 2022 |
| The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics M Bondanza, T Nottoli, M Nottoli, L Cupellini, F Lipparini, B Mennucci The Journal of Chemical Physics 160 (13), 2024 | | 2024 |
Filippo LippariniDipartimento di Chimica e Chimica Industriale, Università di PisaVerified email at unipi.it
