| 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 | 157 | 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 | 84 | 2018 |
| Charge transport in organic semiconductors: the perspective from nonadiabatic molecular dynamics S Giannini, J Blumberger Accounts of Chemical Research 55 (6), 819-830, 2022 | 69 | 2022 |
| 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), 2017 | 64 | 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 | 39 | 2022 |
| 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 | 35 | 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 | 35 | 2019 |
| Nonadiabatic dynamics with quantum nuclei: Simulating charge transfer with ring polymer surface hopping S Ghosh, S Giannini, K Lively, J Blumberger Faraday Discussions 221, 501-525, 2020 | 30 | 2020 |
| Long-range interactions boost singlet exciton diffusion in nanofibers of π-extended polymer chains S Prodhan, S Giannini, L Wang, D Beljonne The Journal of Physical Chemistry Letters 12 (34), 8188-8193, 2021 | 22 | 2021 |
| Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach OG Ziogos, S Giannini, M Ellis, J Blumberger Journal of Materials Chemistry C 8 (3), 1054-1064, 2020 | 21 | 2020 |
| Exciton dissociation in a model organic interface: Excitonic state-based surface hopping versus multiconfigurational time-dependent Hartree WT Peng, D Brey, S Giannini, D Dell’Angelo, I Burghardt, J Blumberger The Journal of Physical Chemistry Letters 13 (31), 7105-7112, 2022 | 15 | 2022 |
| Electron and excitation energy transfers in covalently linked donor–acceptor dyads: mechanisms and dynamics revealed using quantum chemistry L Cupellini, S Giannini, B Mennucci Physical Chemistry Chemical Physics 20 (1), 395-403, 2018 | 14 | 2018 |
| Impact of nanoscale morphology on charge carrier delocalization and mobility in an organic semiconductor M Ellis, H Yang, S Giannini, OG Ziogos, J Blumberger Advanced Materials 33 (45), 2104852, 2021 | 11 | 2021 |
| Mechanoelectric response of single-crystal rubrene from Ab initio molecular dynamics J Elsner, S Giannini, J Blumberger The Journal of Physical Chemistry Letters 12 (25), 5857-5863, 2021 | 9 | 2021 |
| Transiently delocalized states enhance hole mobility in organic molecular semiconductors S Giannini, L Di Virgilio, M Bardini, J Hausch, JJ Geuchies, W Zheng, ... Nature materials 22 (11), 1361-1369, 2023 | 6 | 2023 |
| Zero-point energy and tunnelling: General discussion SC Althorpe, AM Alvertis, W Barford, RL Benson, I Burghardt, S Giannini, ... Faraday Discussions 221, 478-500, 2020 | 5 | 2020 |
| Emerging opportunities and future directions: general discussion SC Althorpe, W Barford, J Blumberger, C Bungey, I Burghardt, A Datta, ... Faraday Discussions 221, 564-581, 2020 | 5 | 2020 |
| Electronic and Charge Transport Properties in Bridged versus Unbridged Nanohoops: Role of the Nanohoop Size F Lucas, C Brouillac, N McIntosh, S Giannini, J Rault‐Berthelot, ... Chemistry–A European Journal 29 (41), e202300934, 2023 | 3 | 2023 |
| Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments DR Salahub, D Wei Royal Society of Chemistry, 2021 | 3 | 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 | 3 | 2021 |
