418 citations · 1.2k across the 10 of their papers we have counts for
10 papers
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
Gregor N. C. Simm, Jean Hélie, Hannes Schulz +13
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale n…
Connection between water's dynamical and structural properties: insights from ab initio simulations
Cecilia Herrero, Michela Pauletti, Gabriele Tocci +2
Among all fluids, water has always been of special concern for scientists from a broad variety of research fields due to its rich behavior. In particular, some questions remain una…
Osmotic transport at the aqueous graphene and hBN interfaces: scaling laws from a unified, first principles description
Laurent Joly, Robert H. Meißner, Marcella Iannuzzi +1
Osmotic transport in nanoconfined aqueous electrolytes provides new venues for water desalination and "blue energy" harvesting; the osmotic response of nanofluidic systems is contr…
Fast Increase of Nanofluidic Slip in Supercooled Water: the Key Role of Dynamics
Cecilia Herrero, Gabriele Tocci, Samy Merabia +1
Nanofluidics is an emerging field offering innovative solutions for energy harvesting and desalination. The efficiency of these applications depends strongly on liquid-solid slip,…
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…
Fast diffusion of water nanodroplets on graphene
Ming Ma, Gabriele Tocci, Angelos Michaelides +1
Diffusion across surfaces generally involves motion on a vibrating but otherwise stationary substrate. Here, using molecular dynamics, we show that a layered material such as graph…
Structure of a model TiO2 photocatalytic interface
H. Hussain, G. Tocci, T. Woolcot +11
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon…
Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids
Gabriele Tocci, Chungwen Liang, David M. Wilkins +2
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intens…
Friction of Water on Graphene and Hexagonal Boron Nitride from ab initio Methods: Very Different Slippage Despite Very Similar Interface Structures
Gabriele Tocci, Laurent Joly, Angelos Michaelides
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with th…
Solvent Induced Proton Hopping at a Water-Oxide Interface
Gabriele Tocci, Angelos Michaelides
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connectio…