| Molecular simulation of electrode-solution interfaces L Scalfi, M Salanne, B Rotenberg Annual Review of Physical Chemistry 72 (1), 189-212, 2021 | 103 | 2021 |
| MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems A Marin-Laflèche, M Haefele, L Scalfi, A Coretti, T Dufils, G Jeanmairet, ... Journal of Open Source Software 5 (53), 2373, 2020 | 94 | 2020 |
| A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations L Scalfi, T Dufils, KG Reeves, B Rotenberg, M Salanne The Journal of Chemical Physics 153 (17), 2020 | 78 | 2020 |
| Charge fluctuations from molecular simulations in the constant-potential ensemble L Scalfi, DT Limmer, A Coretti, S Bonella, PA Madden, M Salanne, ... Physical Chemistry Chemical Physics 22 (19), 10480-10489, 2020 | 75 | 2020 |
| Generalized Langevin equation with a nonlinear potential of mean force and nonlinear memory friction from a hybrid projection scheme C Ayaz, L Scalfi, BA Dalton, RR Netz Phys. Rev. E 105, 054138, 2022 | 62 | 2022 |
| Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces A Serva, L Scalfi, B Rotenberg, M Salanne The Journal of Chemical Physics 155 (4), 2021 | 43 | 2021 |
| Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system J Spencer, L Scalfi, A Carof, J Blumberger Faraday discussions 195, 215-236, 2016 | 41 | 2016 |
| MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes A Coretti, C Bacon, R Berthin, A Serva, L Scalfi, I Chubak, K Goloviznina, ... The Journal of Chemical Physics 157 (18), 2022 | 37 | 2022 |
| On the Gibbs–Thomson equation for the crystallization of confined fluids L Scalfi, B Coasne, B Rotenberg The Journal of Chemical Physics 154 (11), 2021 | 33 | 2021 |
| Structure and dynamics of water confined in imogolite nanotubes L Scalfi, G Fraux, A Boutin, FX Coudert Langmuir 34 (23), 6748-6756, 2018 | 31 | 2018 |
| Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems A Coretti, L Scalfi, C Bacon, B Rotenberg, R Vuilleumier, G Ciccotti, ... The Journal of Chemical Physics 152 (19), 2020 | 21 | 2020 |
| A molecular perspective on induced charges on a metallic surface G Pireddu, L Scalfi, B Rotenberg The Journal of Chemical Physics 155 (20), 2021 | 17 | 2021 |
| Microscopic origin of the effect of substrate metallicity on interfacial free energies L Scalfi, B Rotenberg Proceedings of the National Academy of Sciences 118 (50), e2108769118, 2021 | 12 | 2021 |
| NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors I Chubak, L Scalfi, A Carof, B Rotenberg Journal of Chemical Theory and Computation 17 (10), 6006-6017, 2021 | 12 | 2021 |
| Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces P Loche, L Scalfi, M Ali Amu, O Schullian, DJ Bonthuis, B Rotenberg, ... The Journal of Chemical Physics 157 (9), 2022 | 11 | 2022 |
| Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail L Scalfi, D Vitali, H Kiefer, RR Netz The Journal of Chemical Physics 158 (19), 2023 | 4 | 2023 |
| Effect of frequency-dependent viscosity on molecular friction in liquids H Kiefer, D Vitali, BA Dalton, L Scalfi, RR Netz arXiv preprint arXiv:2408.12506, 2024 | 1 | 2024 |
| Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene L Scalfi, MR Becker, RR Netz, ML Bocquet Communications Chemistry 6 (1), 236, 2023 | 1 | 2023 |
| Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations L Scalfi, L Lehmann, AP Dos Santos, MR Becker, RR Netz The Journal of Chemical Physics 161 (14), 2024 | | 2024 |
| Force field for halide and alkali ions in water based on single-ion and ion-pair thermodynamic properties for a wide range of concentrations M Duenas-Herrera, DJ Bonthuis, P Loche, RR Netz, L Scalfi The Journal of Chemical Physics 161 (7), 2024 | | 2024 |
