| Exploring nuclear photorelaxation of pyranine in aqueous solution: An integrated ab-initio molecular dynamics and time resolved vibrational analysis approach MG Chiariello, N Rega The Journal of Physical Chemistry A 122 (11), 2884-2893, 2018 | 35 | 2018 |
| Unveiling anharmonic coupling by means of excited state ab initio dynamics: Application to diarylethene photoreactivity MG Chiariello, U Raucci, F Coppola, N Rega Physical Chemistry Chemical Physics 21 (7), 3606-3614, 2019 | 32 | 2019 |
| Modeling excited-state proton transfer to solvent: A dynamics study of a super photoacid with a hybrid implicit/explicit solvent model U Raucci, MG Chiariello, N Rega Journal of Chemical Theory and Computation 16 (11), 7033-7043, 2020 | 27 | 2020 |
| Molecular basis of CLC antiporter inhibition by fluoride MG Chiariello, V Bolnykh, E Ippoliti, S Meloni, JMH Olsen, T Beck, ... Journal of the American Chemical Society 142 (16), 7254-7258, 2020 | 27 | 2020 |
| On the different strength of photoacids P Cimino, U Raucci, G Donati, MG Chiariello, M Schiazza, F Coppola, ... Theoretical Chemistry Accounts 135, 1-12, 2016 | 26 | 2016 |
| Time-resolved vibrational analysis of excited state ab initio molecular dynamics to understand photorelaxation: The case of the pyranine photoacid in aqueous solution MG Chiariello, G Donati, N Rega Journal of Chemical Theory and Computation 16 (10), 6007-6013, 2020 | 23 | 2020 |
| Mechanisms Underlying Proton Release in CLC-type F–/H+ Antiporters MG Chiariello, M Alfonso-Prieto, E Ippoliti, C Fahlke, P Carloni The journal of physical chemistry letters 12 (18), 4415-4420, 2021 | 14 | 2021 |
| Exploring the Franck–Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: Excited state electronic … F Coppola, P Cimino, U Raucci, MG Chiariello, A Petrone, N Rega Chemical Science 12 (23), 8058-8072, 2021 | 14 | 2021 |
| Unveiling the structure of a novel artificial heme‐enzyme with peroxidase‐like activity: A theoretical investigation F Perrella, U Raucci, MG Chiariello, M Chino, O Maglio, A Lombardi, ... Biopolymers 109 (10), e23225, 2018 | 14 | 2018 |
| An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions U Raucci, MG Chiariello, F Coppola, F Perrella, M Savarese, I Ciofini, ... Journal of Computational Chemistry 41 (20), 1835-1841, 2020 | 13 | 2020 |
| Water-mediated excited state proton transfer of pyranine–acetate in aqueous solution: Vibrational fingerprints from ab initio molecular dynamics MG Chiariello, U Raucci, G Donati, N Rega The Journal of Physical Chemistry A 125 (17), 3569-3578, 2021 | 12 | 2021 |
| Structural origin and vibrational fingerprints of the ultrafast excited state proton transfer of the pyranine-acetate complex in aqueous solution MG Chiariello, G Donati, U Raucci, F Perrella, N Rega The Journal of Physical Chemistry B 125 (36), 10273-10281, 2021 | 9 | 2021 |
| pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer MG Chiariello, F Grünewald, R Zarmiento-Garcia, SJ Marrink The Journal of Physical Chemistry Letters 14 (4), 905-911, 2023 | 7 | 2023 |
| Efficient computational implementation of polymer physics models to explore chromatin structure M Conte, A Esposito, L Fiorillo, R Campanile, C Annunziatella, A Corrado, ... International Journal of Parallel, Emergent and Distributed Systems 37 (1 …, 2022 | 6 | 2022 |
| Excited State Time-Resolved Vibrational Dynamics: the Challenge of Charge Transfer Complexes F Coppola, P Cimino, U Raucci, MG Chiariello, N Rega APS March Meeting Abstracts 2019, L70. 362, 2019 | 1 | 2019 |
| Molecular Origin of the Unusual Proton/Fluoride Stoichiometry of CLC-Type Fluoride Transporters MG Chiariello, M Alfonso-Prieto, E Ippoliti | | 2022 |
| Exploring the Franck–Condon region of a photoexcited charge transfer complex in solution to in-terpret femtosecond stimulated Raman spectroscopy: excited state electronic … C Federico, P Cimino, R Umberto, MG Chiariello, P Alessio, N Rega CHEMICAL SCIENCE 12, 8058-8072, 2021 | | 2021 |
| Combining excited state ab-initio molecular dynamics and time resolved vibrational analysis to explore photoreactivity MG Chiariello, N Rega | | |
| Understanding nuclear photorelaxation from excited state Ab-initio molecular dynamics MG Chiariello, N Rega | | |
| Electronic Supporting Information Unveiling anharmonic coupling by means of excited state ab-initio dynamics: application to diarylethenes photoreactivity MG Chiariello, U Raucci, F Coppolaa, N Rega | | |
