Publications de Piero Gasparotto

Simulating the ghost: quantum dynamics of the solvated electron

Michele Ceriotti, Piero Gasparotto, Jinggang Lan, Venkat Kapil

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical ...

Nature Research2021

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

Michele Ceriotti, Piero Gasparotto

A central paradigm of self-assembly is to create ordered structures starting from molecular monomers that spontaneously recognize and interact with each other via noncovalent interactions. In recent years, great efforts have been directed toward perfecting ...

AMER CHEMICAL SOC2020

Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank

Michele Ceriotti, Piero Gasparotto, Benjamin Aaron Helfrecht, Federico Giberti

Rationalizing the structure and structure–property relations for complex materials such as polymers or biomolecules relies heavily on the identification of local atomic motifs, e.g., hydrogen bonds and secondary structure patterns, that are seen as buildin ...

2019

An Automatic, Data-Driven Definition of Atomic-Scale Structural Motifs

Piero Gasparotto

Structure-property relationships at the atomic scale are usually understood in terms of recurrent structural motifs formed by atoms and molecules, and how they transform and interact with each other. We introduce with this thesis a novel analysis approach, ...

EPFL2018

Recognizing Local and Global Structural Motifs at the Atomic Scale

Michele Ceriotti, Piero Gasparotto, Robert Horst Meissner

2018

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

Michele Ceriotti, Piero Gasparotto, Mariana Rossi Carvalho

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

2016

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

Michele Ceriotti, Piero Gasparotto

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 static and time-dependent properties of the liquid. Because of topological constr ...

Amer Chemical Soc2016