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Piero Gasparotto
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Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ...
Nature methods 16 (8), 670-673, 2019
2852019
An accurate and transferable machine learning potential for carbon
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
The Journal of Chemical Physics 153 (3), 034702, 2020
752020
Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond
P Gasparotto, M Ceriotti
The Journal of chemical physics 141 (17), 174110, 2014
582014
Anharmonic and quantum fluctuations in molecular crystals: A first-principles study of the stability of paracetamol
M Rossi, P Gasparotto, M Ceriotti
Physical review letters 117 (11), 115702, 2016
542016
Probing defects and correlations in the hydrogen-bond network of ab initio water
P Gasparotto, AA Hassanali, M Ceriotti
Journal of chemical theory and computation 12 (4), 1953-1964, 2016
472016
Recognizing local and global structural motifs at the atomic scale
P Gasparotto, RH Meißner, M Ceriotti
Journal of chemical theory and computation 14 (2), 486-498, 2018
342018
Identifying and tracking defects in dynamic supramolecular polymers
P Gasparotto, D Bochicchio, M Ceriotti, GM Pavan
The Journal of Physical Chemistry B 124 (3), 589-599, 2019
262019
Using dimensionality reduction to analyze protein trajectories
GA Tribello, P Gasparotto
Frontiers in molecular biosciences, 46, 2019
252019
Simulating the ghost: quantum dynamics of the solvated electron
J Lan, V Kapil, P Gasparotto, M Ceriotti, M Iannuzzi, VV Rybkin
Nature communications 12 (1), 1-6, 2021
122021
Atomic motif recognition in (bio) polymers: Benchmarks from the protein data bank
BA Helfrecht, P Gasparotto, F Giberti, M Ceriotti
Frontiers in molecular biosciences 6, 24, 2019
92019
Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings from Ab Initio Random Structure Search and Experiments
P Gasparotto, M Fischer, D Scopece, MO Liedke, M Butterling, A Wagner, ...
ACS Applied Materials & Interfaces 13 (4), 5762-5771, 2021
12021
Using Data-Reduction Techniques to Analyze Biomolecular Trajectories
GA Tribello, P Gasparotto
Biomolecular Simulations: Methods and Protocols, XIV, 586, 2019
12019
How do interfaces alter the dynamics of supercooled water?
P Gasparotto, M Fitzner, SJ Cox, GC Sosso, A Michaelides
Nanoscale 14 (11), 4254-4262, 2022
2022
Electron Excess Induced Defects in Materials: the Case of Oxygen in Wurtzite Aluminum Nitride
P Gasparotto, M Fischer, D Scopece, MO Liedke, M Butterling, A Wagner, ...
arXiv preprint arXiv:2009.13186, 2020
2020
An Automatic, Data-Driven Definition of Atomic-Scale Structural Motifs
P Gasparotto
EPFL, 2018
2018
Anharmonic and Quantum Fluctuations in Molecular Crystals from Ab Initio Simulations
M Rossi, P Gasparotto, M Ceriotti
APS March Meeting Abstracts 2017, L1. 008, 2017
2017
Interactions between Nanoparticles and Biological Systems
P Gasparotto
Università degli Studi di Padova, 2008
2008
Group ID U12743 Affiliated authors Anelli, Andrea
E Baldi, B Cheng, S De, EA Engel, G Fraux, P Gasparotto, F Giberti, ...
A community effort to promote transparency and reproducibility in enhanced molecular simulations
G Bussi, C Camilloni, G Tribello, P Banáš, M Bernetti, PG Bolhuis, ...
Addressing Challenges for First-Principles Based Modeling of Molecular Materials
P Gasparotto
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