| Heavy atom tunneling in organic reactions at coupled cluster potential accuracy with a parallel implementation of anharmonic constant calculations and semiclassical transition … G Mandelli, C Aieta, M Ceotto Journal of Chemical Theory and Computation 18 (2), 623-637, 2022 | 20 | 2022 |
| The first HyDRA challenge for computational vibrational spectroscopy TL Fischer, M Bödecker, SM Schweer, J Dupont, V Lepère, ... Physical Chemistry Chemical Physics 25 (33), 22089-22102, 2023 | 18 | 2023 |
| Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities R Conte, C Aieta, G Botti, M Cazzaniga, M Gandolfi, C Lanzi, G Mandelli, ... Theoretical Chemistry Accounts 142 (5), 53, 2023 | 16 | 2023 |
| Coupled Cluster Semiclassical Estimates of Experimental Reaction Rates: The Interconversion of Glycine Conformer VIp to Ip G Mandelli, L Corneo, C Aieta The Journal of Physical Chemistry Letters 14 (44), 9996-10002, 2023 | 11 | 2023 |
| 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 |
| Semiclassical description of nuclear quantum effects in solvated and condensed phase molecular systems R Conte, G Mandelli, G Botti, D Moscato, C Lanzi, M Cazzaniga, C Aieta, ... Chemical Science 16 (1), 20-28, 2025 | 1 | 2025 |
| Elucidating Heavy‐Atom‐Tunneling Kinetics in the Cope Rearrangement of Semibullvalene F Angiolari, G Mandelli, S Huppert, C Aieta, R Spezia Chemistry–A European Journal 30 (60), e202401000, 2024 | | 2024 |
| Elucidating Heavy Atom Tunneling Kinetics F Angiolari, G Mandelli, S Huppert, C Aieta, R Spezia | | 2024 |
| The first HyDRA challenge for computational vibrational spectroscopy TLL Fischer, MADI Bödecker, SM Schweer, J Dupont, V Lepere, ... Physical Chemistry Chemical Physics, 2023 | | 2023 |
| Fighting the curse of dimensionality with semiclassical approaches in reaction rate theory C Aieta, G Mandelli, F Gabas, M Ceotto | | 2022 |
| Parallel Implementation of Anharmonic Constants to Speedup Semiclassical Transition State Theory Rate Constant Calculations G Mandelli, C Aieta, M Ceotto | | 2021 |
