| 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 | 170 | 2020 |
| Newton-X platform: New software developments for surface hopping and nuclear ensembles M Barbatti, M Bondanza, R Crespo-Otero, B Demoulin, PO Dral, ... Journal of Chemical Theory and Computation 18 (11), 6851-6865, 2022 | 65 | 2022 |
| The multiple roles of the protein in the photoactivation of orange carotenoid protein M Bondanza, L Cupellini, F Lipparini, B Mennucci Chem 6 (1), 187-203, 2020 | 57 | 2020 |
| 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 | 44 | 2020 |
| Molecular mechanisms of activation in the orange carotenoid protein revealed by molecular dynamics M Bondanza, L Cupellini, P Faccioli, B Mennucci Journal of the American Chemical Society 142 (52), 21829-21841, 2020 | 27 | 2020 |
| Trajectory surface hopping for a polarizable embedding QM/MM formulation M Bondanza, B Demoulin, F Lipparini, M Barbatti, B Mennucci The Journal of Physical Chemistry A 126 (38), 6780-6789, 2022 | 19 | 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 | 18 | 2023 |
| Excited states of xanthophylls revisited: toward the simulation of biologically relevant systems M Bondanza, D Jacquemin, B Mennucci The Journal of Physical Chemistry Letters 12 (28), 6604-6612, 2021 | 16 | 2021 |
| 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 | 16 | 2021 |
| Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes PV Sauer, L Cupellini, M Sutter, M Bondanza, MA Domínguez Martin, ... Science Advances 10 (14), eadk7535, 2024 | 7 | 2024 |
| Unraveling water solvation effects with quantum mechanics/molecular mechanics semiclassical vibrational spectroscopy: The case of thymidine D Moscato, G Mandelli, M Bondanza, F Lipparini, R Conte, B Mennucci, ... Journal of the American Chemical Society 146 (12), 8179-8188, 2024 | 7 | 2024 |
| Asymmetric organocatalytic α-amination of 2-oxindoles with bis (2, 2, 2-trichloroethyl) azo-dicarboxylate M Bondanza, G Pescitelli, A Mandoli Tetrahedron Letters 59 (26), 2590-2594, 2018 | 4 | 2018 |
| 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 | 3 | 2024 |
| A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour T Nottoli, M Bondanza, F Lipparini, B Mennucci Journal of Computational Chemistry 46 (1), e27550, 2025 | | 2025 |
| Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives D Santalucia, M Bondanza, F Lipparini, M Ripszam, N Rossi, A Mandoli Chemistry–A European Journal 30 (29), e202400431, 2024 | | 2024 |
| Catalytic enantioselective alpha-amination of 2-oxindoles and a new route to the bio-active compound AG-041R S Bonciolini, M Bondanza, A Spadoni, A Mandoli Chirality 2023-Book of Abstracts, 172-172, 2023 | | 2023 |
| Trajectory Surface Hopping for a Polarizable Embedding QM/MM M Bondanza, B Demoulin, F Lipparini, M Barbatti, B Mennucci | | 2022 |
| A Multiscale Strategy for Light Induced Processes in Biosystems: the Case of Orange Carotenoid Protein M BONDANZA | | 2022 |
| Studies on asymmetric alpha amination of 2-oxindoles with bis (2, 2, 2-trichloroethyl) azodicarboxylate M BONDANZA | | 2018 |