| Toward accurate yet effective computations of rotational spectroscopy parameters for biomolecule building blocks V Barone, S Di Grande, C Puzzarini Molecules 28 (2), 913, 2023 | 13 | 2023 |
| Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry S Di Grande, M Kállay, V Barone Journal of Computational Chemistry 44 (27), 2149-2157, 2023 | 11 | 2023 |
| NMR for Single Ion Magnets L Gigli, S Di Grande, E Ravera, G Parigi, C Luchinat Magnetochemistry 7 (7), 96, 2021 | 10 | 2021 |
| Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12) V Barone, S Di Grande, F Lazzari, M Mendolicchio The Journal of Physical Chemistry A 127 (32), 6771-6778, 2023 | 9 | 2023 |
| Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS) V Barone, L Crisci, S Di Grande Journal of Chemical Theory and Computation 19 (20), 7273-7286, 2023 | 6 | 2023 |
| DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline V Barone, LM Uribe Grajales, S Di Grande, F Lazzari, M Mendolicchio The Journal of Physical Chemistry A 127 (36), 7534-7543, 2023 | 4 | 2023 |
| Absorption spectra of flexible fluorescent probes by a combined computational approach: Molecular dynamics simulations and time-dependent density functional theory S Di Grande, I Ciofini, C Adamo, M Pagliai, G Cardini The Journal of Physical Chemistry A 126 (47), 8809-8817, 2022 | 4 | 2022 |
| Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol L Uribe, S Di Grande, L Crisci, F Lazzari, M Mendolicchio, V Barone The Journal of Physical Chemistry A 128 (13), 2629-2642, 2024 | 3 | 2024 |
| Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps L Crisci, S Di Grande, C Cavallotti, V Barone Journal of Chemical Theory and Computation 19 (21), 7626-7639, 2023 | 1 | 2023 |
| Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS) L Uribe, F Lazzari, S Di Grande, L Crisci, M Mendolicchio, V Barone The Journal of Chemical Physics 161 (1), 2024 | | 2024 |
| Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite Schemes S Di Grande, V Barone The Journal of Physical Chemistry A, 2024 | | 2024 |
