820 citations · 12k across the 115 of their papers we have counts for
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Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Yair Litman, Davide Donadio, Michele Ceriotti +1
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects…
Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids
Bingqing Cheng, Michele Ceriotti
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, comput…
Symmetry-Adapted Machine-Learning for Tensorial Properties of Atomistic Systems
Andrea Grisafi, David M. Wilkins, Gábor Csányi +1
Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding e…
Ab initio Modelling of the Early Stages of Precipitation in Al-6000 Alloys
Daniele Giofré, Till Junge, W. A. Curtin +1
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of p…
Machine Learning Unifies the Modelling of Materials and Molecules
Albert P. Bartok, Sandip De, Carl Poelking +4
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and trans…
Solvent Fluctuations and Nuclear Quantum Effects Modulate the Molecular Hyperpolarizability of Water
Chungwen Liang, Gabriele Tocci, David Wilkins +3
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells…