| Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water M Yang, L Bonati, D Polino, M Parrinello Catalysis Today 387, 143-149, 2022 | 131 | 2022 |
| On the kinetics of the C5H5+ C5H5 reaction C Cavallotti, D Polino Proceedings of the Combustion Institute 34 (1), 557-564, 2013 | 96 | 2013 |
| Analysis of some reaction pathways active during cyclopentadiene pyrolysis C Cavallotti, D Polino, A Frassoldati, E Ranzi The Journal of Physical Chemistry A 116 (13), 3313-3324, 2012 | 87 | 2012 |
| Toluene and benzyl decomposition mechanisms: elementary reactions and kinetic simulations M Derudi, D Polino, C Cavallotti Physical Chemistry Chemical Physics 13 (48), 21308-21318, 2011 | 83 | 2011 |
| Fulvenallene decomposition kinetics D Polino, C Cavallotti The Journal of Physical Chemistry A 115 (37), 10281-10289, 2011 | 53 | 2011 |
| The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111) L Bonati, D Polino, C Pizzolitto, P Biasi, R Eckert, S Reitmeier, R Schlögl, ... Proceedings of the National Academy of Sciences 120 (50), e2313023120, 2023 | 41 | 2023 |
| Analysis of the Reactivity on the C7H6 Potential Energy Surface D Polino, A Famulari, C Cavallotti The Journal of Physical Chemistry A 115 (27), 7928-7936, 2011 | 38 | 2011 |
| The onset of dehydrogenation in solid ammonia borane: An ab initio metadynamics study V Rizzi, D Polino, E Sicilia, N Russo, M Parrinello Angewandte Chemie International Edition 58 (12), 3976-3980, 2019 | 37 | 2019 |
| Combustion chemistry via metadynamics: Benzyl decomposition revisited D Polino, M Parrinello The Journal of Physical Chemistry A 119 (6), 978-989, 2015 | 31 | 2015 |
| Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and in situ analysis FJ Oldenburg, M Bon, D Perego, D Polino, T Laino, L Gubler, TJ Schmidt Physical Chemistry Chemical Physics 20 (36), 23664-23673, 2018 | 27 | 2018 |
| Predictive Theory for the Addition and Insertion Kinetics of 1CH2 Reacting with Unsaturated Hydrocarbons D Polino, SJ Klippenstein, LB Harding, Y Georgievskii The Journal of Physical Chemistry A 117 (48), 12677-12692, 2013 | 26 | 2013 |
| Is Quantum Tunneling Relevant in Free‐Radical Polymerization? D Cuccato, M Dossi, D Polino, C Cavallotti, D Moscatelli Macromolecular Reaction Engineering 6 (12), 496-506, 2012 | 17 | 2012 |
| Reactivity of silicon surfaces in presence of adsorbed hydrogen and chlorine C Cavallotti, D Polino ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 241, 2011 | 16 | 2011 |
| Theoretical investigation of germane and germylene decomposition kinetics D Polino, A Barbato, C Cavallotti Physical Chemistry Chemical Physics 12 (35), 10622-10632, 2010 | 16 | 2010 |
| Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments M Cioni, D Polino, D Rapetti, L Pesce, M Delle Piane, GM Pavan The Journal of Chemical Physics 158 (12), 2023 | 15 | 2023 |
| How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media D Polino, E Grifoni, R Rousseau, M Parrinello, VA Glezakou The Journal of Physical Chemistry A 124 (20), 3963-3975, 2020 | 15 | 2020 |
| Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles D Rapetti, M Delle Piane, M Cioni, D Polino, R Ferrando, GM Pavan Communications Chemistry 6 (1), 143, 2023 | 14 | 2023 |
| Kinetics of aqueous media reactions via ab initio enhanced molecular dynamics: The case of urea decomposition D Polino, M Parrinello The Journal of Physical Chemistry B 123 (31), 6851-6856, 2019 | 13 | 2019 |
| Identifying slow molecular motions in complex chemical reactions GM Piccini, D Polino, M Parrinello The journal of physical chemistry letters 8 (17), 4197-4200, 2017 | 11 | 2017 |
| Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning M Cioni, M Delle Piane, D Polino, D Rapetti, M Crippa, EA Irmak, ... Advanced Science 11 (25), 2307261, 2024 | 5 | 2024 |
carlo cavallottiProfessor of Principles of Chemical Engineering, Politecnico di Milano確認したメール アドレス: polimi.it
