| A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations D Loco, É Polack, S Caprasecca, L Lagardere, F Lipparini, JP Piquemal, ... Journal of chemical theory and computation 12 (8), 3654-3661, 2016 | 191 | 2016 |
| Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding D Loco, L Lagardère, S Caprasecca, F Lipparini, B Mennucci, ... Journal of chemical theory and computation 13 (9), 4025-4033, 2017 | 114 | 2017 |
| Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review D Loco, L Cupellini International Journal of Quantum Chemistry, e25726, 2019 | 62 | 2019 |
| Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings D Loco, L Lagardere, GA Cisneros, G Scalmani, M Frisch, F Lipparini, ... Chemical science 10 (30), 7200-7211, 2019 | 61 | 2019 |
| The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach D Loco, S Jurinovich, L Cupellini, MFSJ Menger, B Mennucci Photochemical & Photobiological Sciences 17, 552-560, 2018 | 53 | 2018 |
| The dynamic origin of color tuning in proteins revealed by a carotenoid pigment D Loco, F Buda, J Lugtenburg, B Mennucci The Journal of Physical Chemistry Letters 9 (9), 2404-2410, 2018 | 38 | 2018 |
| Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation L El Khoury, Z Jing, A Cuzzolin, A Deplano, D Loco, B Sattarov, F Hédin, ... Chemical science 13 (13), 3674-3687, 2022 | 33 | 2022 |
| Atomistic polarizable embeddings: energy, dynamics, spectroscopy, and reactivity D Loco, L Lagardère, O Adjoua, JP Piquemal Accounts of Chemical Research 54 (13), 2812-2822, 2021 | 32 | 2021 |
| A fast but accurate excitonic simulation of the Electronic Circular Dichroism of Nucleic Acids: how can it be achieved? D Loco, S Jurinovich, L Di Bari, B Mennucci Physical Chemistry Chemical Physics, 2015 | 30 | 2015 |
| Polarizable QM/classical approaches for the modeling of solvation effects on UV–vis and fluorescence spectra: An integrated strategy D Loco, N Gelfand, S Jurinovich, S Protti, A Mezzetti, B Mennucci The Journal of Physical Chemistry A 122 (1), 390-397, 2018 | 29 | 2018 |
| 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 |
| Solvation effects drive the selectivity in Diels–Alder reaction under hyperbaric conditions D Loco, R Spezia, F Cartier, I Chataigner, JP Piquemal Chemical Communications 56 (49), 6632-6635, 2020 | 17 | 2020 |
| Efficient and accurate description of Diels-Alder reactions using density functional theory D Loco, I Chataigner, JP Piquemal, R Spezia ChemPhysChem, e202200349, 2022 | 14 | 2022 |
| Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study D Loco, S Protti, B Mennucci, A Mezzetti Journal of Molecular Structure 1182, 283-291, 2019 | 13 | 2019 |
| A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes S Caprasecca, L Cupellini, S Jurinovich, D Loco, F Lipparini, B Mennucci Theoretical Chemistry Accounts 137 (6), 84, 2018 | 13 | 2018 |
| Leveraging analog quantum computing with neutral atoms for solvent configuration prediction in drug discovery M D'Arcangelo, LP Henry, L Henriet, D Loco, N Gouraud, S Angebault, ... Physical Review Research 6 (4), 043020, 2024 | 2 | 2024 |
| Polarizable multiscale dynamics for probing solvent and complex environments D Loco, JP Piquemal | | 2022 |
| A Hybrid QM/MM method with Polarizable Embedding: from Energies to Dynamics D Loco Università degli Studi di Pisa, 2018 | | 2018 |
| Simulazione di spettri eccitonici di Dicroismo Circolare di molecole biologiche D LOCO | | 2014 |
| Diastereoselectivity in Diels-Alder reactions in solutions D Loco, I Chataigner, JP Piquemal, R Spezia | | |
Benedetta MennucciDepartment of Chemistry, University of PisaOverená e-mailová adresa na: dcci.unipi.it
