| Quantum localization and delocalization of charge carriers in organic semiconducting crystals S Giannini, A Carof, M Ellis, H Yang, OG Ziogos, S Ghosh, J Blumberger Nature Communications 10 (1), 3843, 2019 | 191 | 2019 |
| Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation S Giannini, A Carof, J Blumberger The journal of physical chemistry letters 9 (11), 3116-3123, 2018 | 99 | 2018 |
| Molecular Hydrodynamics from Memory Kernels D Lesnicki, R Vuilleumier, A Carof, B Rotenberg Physical Review Letters 116 (14), 147804, 2016 | 89 | 2016 |
| Two algorithms to compute projected correlation functions in molecular dynamics simulations A Carof, R Vuilleumier, B Rotenberg The Journal of chemical physics 140 (12), 124103, 2014 | 77 | 2014 |
| Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping A Carof, S Giannini, J Blumberger The Journal of Chemical Physics 147 (21), 214113, 2017 | 74 | 2017 |
| Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization S Giannini, WT Peng, L Cupellini, D Padula, A Carof, J Blumberger Nature Communications 13 (1), 2755, 2022 | 67 | 2022 |
| Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC X Jiang, Z Futera, ME Ali, F Gajdos, GF von Rudorff, A Carof, M Breuer, ... Journal of the American Chemical Society 139 (48), 17237-17240, 2017 | 47 | 2017 |
| Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals S Giannini, OG Ziogos, A Carof, M Ellis, J Blumberger Advanced Theory and Simulations 3 (9), 2000093, 2020 | 43 | 2020 |
| How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics–beyond the hopping/band paradigm A Carof, S Giannini, J Blumberger Physical Chemistry Chemical Physics 21 (48), 26368-26386, 2019 | 43 | 2019 |
| 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, 2017 | 42 | 2017 |
| Ultrafast Light-Driven Electron Transfer in a Ru (II) tris (bipyridine)-Labeled Multiheme Cytochrome JH van Wonderen, CR Hall, X Jiang, K Adamczyk, A Carof, I Heisler, ... Journal of the American Chemical Society 141 (38), 15190-15200, 2019 | 38 | 2019 |
| On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water A Carof, M Salanne, T Charpentier, B Rotenberg The Journal of chemical physics 143 (19), 194504, 2015 | 26 | 2015 |
| Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics A Carof, M Salanne, T Charpentier, B Rotenberg The Journal of Physical Chemistry B 118 (46), 13252-13257, 2014 | 26 | 2014 |
| Coarse graining the dynamics of nano-confined solutes: the case of ions in clays A Carof, V Marry, M Salanne, JP Hansen, P Turq, B Rotenberg Molecular Simulation 40 (1-3), 237-244, 2014 | 22 | 2014 |
| Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations A Carof, M Salanne, T Charpentier, B Rotenberg The Journal of Chemical Physics 145 (12), 124508, 2016 | 19 | 2016 |
| 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 |
| Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations A Carof, FX Coudert, D Corradini, D Lesnicki, E Desmaele, R Vuilleumier International Journal of Hydrogen Energy 46 (28), 15008-15023, 2021 | 9 | 2021 |
| From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application S Giannini, A Carof, M Ellis, OG Ziogos, J Blumberger Multiscale Dynamics Simulations, 172-202, 2021 | 5 | 2021 |
| Stochastic density functional theory for ions in a polar solvent P Illien, A Carof, B Rotenberg arXiv preprint arXiv:2407.17232, 2024 | 3 | 2024 |
| Tautomeric contributions to the absorption spectrum of [2, 2′-bipyridyl]-3, 3′-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force … G Prampolini, VK Porwal, A Carof, F Ingrosso Journal of Molecular Liquids 396, 123898, 2024 | 2 | 2024 |
