متابعة
Luigi Bonati
Luigi Bonati
Resarcher, Italian Institute of Technology, Genoa, IT
بريد إلكتروني تم التحقق منه على iit.it - الصفحة الرئيسية
عنوان
عدد مرات الاقتباسات
عدد مرات الاقتباسات
السنة
Ab initio phase diagram and nucleation of gallium‏
H Niu, L Bonati, PM Piaggi, M Parrinello‏
Nature communications 11 (1), 2654, 2020‏
1792020
Deep learning the slow modes for rare events sampling‏
L Bonati, GM Piccini, M Parrinello‏
Proceedings of the National Academy of Sciences 118 (44), e2113533118, 2021‏
1782021
Data-driven collective variables for enhanced sampling‏
L Bonati, V Rizzi, M Parrinello‏
The journal of physical chemistry letters 11 (8), 2998-3004, 2020‏
1682020
Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics‏
L Bonati, M Parrinello‏
Physical review letters 121 (26), 265701, 2018‏
1602018
Neural networks-based variationally enhanced sampling‏
L Bonati, YY Zhang, M Parrinello‏
Proceedings of the National Academy of Sciences 116 (36), 17641-17647, 2019‏
1392019
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
1342022
The role of water in host-guest interaction‏
V Rizzi, L Bonati, N Ansari, M Parrinello‏
Nature Communications 12 (1), 1-7, 2021‏
652021
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar‏
L Bonati, E Trizio, A Rizzi, M Parrinello‏
The Journal of Chemical Physics 159 (1), 2023‏
492023
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
422023
Unraveling the crystallization kinetics of the Ge2Sb2Te5 phase change compound with a machine-learned interatomic potential‏
O Abou El Kheir, L Bonati, M Parrinello, M Bernasconi‏
npj Computational Materials 10 (1), 33, 2024‏
232024
Characterizing metastable states with the help of machine learning‏
P Novelli, L Bonati, M Pontil, M Parrinello‏
Journal of Chemical Theory and Computation 18 (9), 5195-5202, 2022‏
222022
How poisoning is avoided in a step of relevance to the haber–bosch catalysis‏
S Tripathi, L Bonati, S Perego, M Parrinello‏
ACS Catalysis 14 (7), 4944-4950, 2024‏
152024
Deep learning path-like collective variable for enhanced sampling molecular dynamics‏
T Fröhlking, L Bonati, V Rizzi, FL Gervasio‏
The Journal of Chemical Physics 160 (17), 2024‏
92024
How dynamics changes ammonia cracking on iron surfaces‏
S Perego, L Bonati, S Tripathi, M Parrinello‏
ACS Catalysis 14 (19), 14652-14664, 2024‏
82024
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings‏
J Falk, L Bonati, P Novelli, M Parrinello, M Pontil‏
Advances in Neural Information Processing Systems 36, 29783-29797, 2023‏
82023
Combining transition path sampling with data-driven collective variables through a reactivity-biased shooting algorithm‏
J Zhang, O Zhang, L Bonati, TJ Hou‏
Journal of Chemical Theory and Computation 20 (11), 4523-4532, 2024‏
72024
Descriptor-Free Collective Variables from Geometric Graph Neural Networks‏
J Zhang, L Bonati, E Trizio, O Zhang, Y Kang, TJ Hou, M Parrinello‏
Journal of Chemical Theory and Computation 20 (24), 10787-10797, 2024‏
52024
Advanced simulations with PLUMED: OPES and machine learning collective variables‏
E Trizio, A Rizzi, PM Piaggi, M Invernizzi, L Bonati‏
arXiv preprint arXiv:2410.18019, 2024‏
52024
Iron nitride formation and decomposition during ammonia decomposition over a wustite-based bulk iron catalyst‏
M Purcel, S Berendts, L Bonati, S Perego, A Muller, M Lerch, M Parrinello, ...‏
ACS Catalysis 14 (18), 13947-13957, 2024‏
52024
PLUMED tutorials: A collaborative, community-driven learning ecosystem‏
GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, ...‏
The Journal of Chemical Physics 162 (9), 2025‏
32025
يتعذر على النظام إجراء العملية في الوقت الحالي. عاود المحاولة لاحقًا.
مقالات 1–20