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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
4442019
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
2352019
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), 2020
1992020
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
812016
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), 2014
812014
Using dimensionality reduction to analyze protein trajectories
GA Tribello, P Gasparotto
Frontiers in molecular biosciences 6, 46, 2019
582019
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
582016
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), 766, 2021
532021
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
512018
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
472019
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
132019
A community effort to promote transparency and reproducibility in enhanced molecular simulations
G Bussi, C Camilloni, G Tribello, P Banáš, M Bernetti, PG Bolhuis, ...
Nat. Methods 16, 667-673, 2019
102019
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source
F Leonarski, J Nan, Z Matej, Q Bertrand, A Furrer, I Gorgisyan, M Bjelčić, ...
IUCrJ 10 (6), 2023
82023
Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
A Kotobi, L Schwob, GB Vonbun-Feldbauer, M Rossi, P Gasparotto, ...
Communications chemistry 6 (1), 46, 2023
62023
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
62021
Erratum:“An accurate and transferable machine learning potential for carbon”[J. Chem. Phys. 153, 034702 (2020)]
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
The Journal of Chemical Physics 156 (15), 2022
52022
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
52022
TORO Indexer: A PyTorch-Based Indexing Algorithm for kHz Serial Crystallography
P Gasparotto, L Barba, HC Stadler, G Assmann, H Mendonça, A Ashton, ...
32023
Hydrascreen: A generalizable structure-based deep learning approach to drug discovery
A Prat, HA Aty, G Kamuntavičius, T Paquet, P Norvaišas, P Gasparotto, ...
arXiv preprint arXiv:2311.12814, 2023
32023
Using Data-Reduction Techniques to Analyze Biomolecular Trajectories
GA Tribello, P Gasparotto
Biomolecular Simulations: Methods and Protocols, XIV, 586, 2019
22019
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Articles 1–20