278 citations · 593 across the 8 of their papers we have counts for
8 papers
How do interfaces alter the dynamics of supercooled water?
Piero Gasparotto, Martin Fitzner, Stephen J. Cox +2
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging…
Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings From Ab Initio Random Structure Search and Experiments
Piero Gasparotto, Maria Fischer, Daniele Scopece +8
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improv…
An Accurate and Transferable Machine Learning Potential for Carbon
Patrick Rowe, Volker L Deringer, Piero Gasparotto +2
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, nam…
Using data-reduction techniques to analyse biomolecular trajectories
Gareth A. Tribello, Piero Gasparotto
This chapter discusses the way in which dimensionality reduction algorithms such as diffusion maps and sketch-map can be used to analyze molecular dynamics trajectories. The first…
Recognizing Local and Global Structural Motifs at the Atomic Scale
Piero Gasparotto, Robert Horst Meißner, Michele Ceriotti
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions…
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
Mariana Rossi, Piero Gasparotto, Michele Ceriotti
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to i…
Probing defects and correlations in the hydrogen-bond network of ab initio water
Piero Gasparotto, Ali A. Hassanali, Michele Ceriotti
The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the stati…
Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond
Piero Gasparotto, Michele Ceriotti
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but…